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Progress of Experimental and Computational Catalyst Design for Electrochemical Nitrogen Fixation

ACS CATALYSIS (2022)

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A theoretical study on molybdenum and sulfur co-doped graphene for electrocatalytic nitrogen reduction

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Highly efficient photocatalytic reduction of nitrogen into ammonia by single Ru atom catalyst supported by BeO monolayer

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Modulation of surface properties on cobalt phosphide for high-performance ambient ammonia electrosynthesis

Qiangguo Meng et al.

Summary: This study presents a method to transform cobalt phosphide, which favors the hydrogen evolution reaction, into an electrocatalyst favorable for the nitrogen reduction reaction by modulating surface properties. The oxidized CoP particles encapsulated in carbon nanotubes exhibit high NH3 yield and Faradaic efficiency, while inhibiting the hydrogen evolution reaction and facilitating the nitrogen reduction reaction. In-situ Raman spectra and density functional theory calculations confirm the surface modulation effects.

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Single transition metal atom anchored on VSe2 as electrocatalyst for nitrogen reduction reaction

Jiahui Wang et al.

Summary: This study investigates the NRR catalytic performance of single transition metal atoms anchored on two dimensional VSe2, with W-VSe2 showing the best performance. The results suggest that the limiting potential of NRR on TM-VSe2 is negatively correlated with the adsorption energy of reaction intermediate *N-NH and related with the total magnetic moment of TM-VSe2.

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Two-dimensional graphdiyne analogue containing Mo-coordinated porphyrin covalent organic framework as a high-performance electrocatalyst for nitrogen fixation

Cong Wang et al.

Summary: In this study, the electrocatalytic behaviors of a series of 2D metalloporphyrin-based GDY analogues towards NRR were investigated. It was found that 2D Mo-PDY exhibited superior catalytic performance with an ultralow overpotential and the ability to inhibit competitive reactions.

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Dilute Alloys Based on Au, Ag, or Cu for Efficient Catalysis: From Synthesis to Active Sites

Jennifer D. Lee et al.

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Transition-metal-free boron doped SbN monolayer for N2 adsorption and reduction to NH3: A first-principles study

Dachang Chen et al.

Summary: The study explored the electrochemical nitrogen reduction reaction (NRR) on B atom doped SbN monolayer using first-principles approach, revealing the adsorption behavior of N-2 and different reaction pathways. Results showed that B-Sb18N17 is a promising high-performance catalyst for NH3 synthesis and remains structurally stable at elevated temperatures.

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Computational screening of highly selective and active electrocatalytic nitrogen reduction on single-atom-embedded artificial holey SnN3 monolayers

Xian Wang et al.

Summary: The study examines the feasibility of embedding single transition metal atoms into an artificial holey defective SnN3 monolayer for nitrogen reduction reaction (NRR). The results show that V, Mo, Hf, and Ta anchored on the SnN3 monolayer exhibit high activity and selectivity in NRR, with low energy cost and fast kinetics. Their durability, kinetic stability, and synthetic accessibility make them suitable for real experimental conditions.

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Optimizing Nitrogen Reduction Reaction on Nitrides: A Computational Study on Crystallographic Orientation

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Summary: The study found that the (110) facets of transition metal nitride surfaces have lower catalytic activity for the nitrogen reduction reaction compared to the (100) facets, with the presence of the (110) facet potentially detrimental to the catalyst's performance. Therefore, careful engineering of the surface composition is necessary when investigating these catalysts to include only the desired surface orientation of interest.

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Atomic Molybdenum for Synthesis of Ammonia with 50% Faradic Efficiency

Chenhao Zhang et al.

Summary: In this study, a highly efficient Mo-based NRR electrocatalyst was successfully prepared in acidic electrolytes, with stabilized single Mo atoms anchored on holey nitrogen-doped graphene. Experimental results showed that the electrocatalyst exhibited low overpotentials and exceptional Faradaic efficiency, promoting the catalytic activity of NRR.

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Immobilization of Iron Phthalocyanine on Pyridine-Functionalized Carbon Nanotubes for Efficient Nitrogen Reduction Reaction

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Summary: In this work, a highly efficient electrocatalyst was designed by immobilizing iron phthalocyanine on pyridine-functionalized carbon nanotubes. Experimental results showed that the catalyst exhibited significantly improved ammonia production and Faradaic efficiency in the electrochemical nitrogen reduction reaction. Theoretical calculations revealed the working mechanism of the catalyst.

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Achieving efficient N2 electrochemical reduction by stabilizing the N2H* intermediate with the frustrated Lewis pairs

Zhe Chen et al.

Summary: This study proposes a new strategy to improve the performance of electrocatalytic nitrogen reduction reaction by using catalysts with frustrated Lewis pairs, identifying promising candidates with low limiting potentials and high selectivity, offering a new opportunity for accelerated and cost-effective ammonia synthesis through electrocatalysis.

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Intramolecular hydroxyl nucleophilic attack pathway by a polymeric water oxidation catalyst with single cobalt sites

Hao Yang et al.

Summary: This study reports a molecularly well-defined water oxidation catalyst (WOC) with superior activity under alkaline and near-neutral conditions. By combining experimental and theoretical results, a pH-dependent O-O bond formation pathway was proposed, and the rate-determining step was identified. This research provides significant insights into the crucial role of electrolyte pH in water oxidation catalysis.

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2D graphdiyne: an emerging carbon material

Yan Fang et al.

Summary: Graphdiyne (GDY), as a new member of carbon allotropes, possesses unique chemical and electronic structures and has found applications in energy, catalysis, environmental science, and electronic devices. It has been recognized for its scientific value and development potential.

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Engineering vacancy and hydrophobicity of two-dimensional TaTe2 for efficient and stable electrocatalytic N2 reduction

Zhenqing Zhao et al.

Summary: This study successfully increased the efficiency of ambient NRR for ammonia production by tuning the Te vacancies and surface hydrophobicity of two-dimensional TaTe2 nanosheets. It achieved remarkable NH3 faradic efficiency and maintained high stability, with the edge plane of TaTe2 and VTe identified as the main active sites for NRR.

INNOVATION (2022)

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Article Materials Science, Multidisciplinary

Boron Nitride Quantum Dots/Ti3C2Tx-MXene Heterostructure For Efficient Electrocatalytic Nitrogen Fixation

Ke Chu et al.

Summary: Researchers have discovered that the BN quantum dots/Ti3C2Tx-MXene heterostructure is an efficient and durable NRR catalyst, capable of producing high NH3 yield and selectivity.

ENERGY & ENVIRONMENTAL MATERIALS (2022)

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Article Materials Science, Multidisciplinary

Unveiling the Underlying Mechanism of Transition Metal Atoms Anchored Square Tetracyanoquinodimethane Monolayers as Electrocatalysts for N2 Fixation

Sheng-Yao Lv et al.

Summary: In this study, the structures and electrochemical properties of two-dimensional single transition-metal anchored square tetracyanoquinodimethane monolayers were systematically studied using density functional theory. Two promising electrochemical nitrogen reduction reaction catalysts, Nb-sTCNQ and Mo-sTCNQ, were obtained through screenings and reaction path research. The high catalytic activity of these catalysts can be attributed to the effective charge transfer and small energy input required for the reduction processes.

ENERGY & ENVIRONMENTAL MATERIALS (2022)

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Article Materials Science, Multidisciplinary

Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C

Ashakiran Maibam et al.

Summary: Boron single atom catalysts anchored on defective Mo2C monolayers efficiently activate N2 and reduce it to NH3 with significantly low overpotential. The correlation between electron occupancy on the boron center and NRR catalytic efficiency provides insights for designing metal-free electrocatalysts for the NRR.

MATERIALS ADVANCES (2022)

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Review Materials Science, Multidisciplinary

Density Functional Theory for Electrocatalysis

Xiaobin Liao et al.

Summary: This article discusses the potential of producing fuels and high-value chemicals through electrochemical conversion processes and highlights the importance of catalysts in advanced energy conversion technologies. It also explores the progress of Density Functional Theory (DFT) as a computational tool and the key descriptors and analysis tools for evaluating electrocatalytic performances.

ENERGY & ENVIRONMENTAL MATERIALS (2022)

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Article Chemistry, Physical

Ambient Electrochemical Nitrogen Fixation over a Bifunctional Mo-(O-C-2)(4) Site Catalyst

Shengbo Zhang et al.

Summary: The study reported the construction of oxygen-coordinated molybdenum single atoms using bacterial cellulose as the impregnation regulator and carbon source, exhibiting superior activity and high stability in electrocatalytic reactions.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

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Article Multidisciplinary Sciences

Altering the rate-determining step over cobalt single clusters leading to highly efficient ammonia synthesis

Sisi Liu et al.

Summary: This study successfully altered the rate-determining step of ammonia synthesis by introducing cobalt single clusters into the catalyst, overcoming the energy barrier of N-2 dissociation, and achieving high ammonia yield rate and superior Faradaic efficiency.

NATIONAL SCIENCE REVIEW (2021)

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Article Chemistry, Multidisciplinary

Modulating Single-Atom Palladium Sites with Copper for Enhanced Ambient Ammonia Electrosynthesis

Lili Han et al.

Summary: The work introduces a catalyst with diatomic Pd-Cu sites on N-doped carbon to address the challenges in electrochemical reduction of N-2 to NH3, achieving high Faradaic efficiency and desirable NH3 yield rate. The research opens up a pathway for engineering single-atom-based electrocatalysts for enhanced ammonia electrosynthesis.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

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Article Nanoscience & Nanotechnology

Current Density Calculations of an Octahedral Fe Nanocluster for Selective Electrocatalytic for Nitrogen Reduction

Arunendu Das et al.

Summary: The study investigates the pathways of electrochemical nitrogen reduction reaction (NRR) using an octahedral-shaped iron nanocluster (NC) electrocatalyst and analyzes its catalytic activity. Results show that the Fe-85 NC has lower working potential and enhanced stability compared to the periodic Fe(110) surface, making it a promising catalyst for NRR with reduced hydrogen evolution reaction (HER) activity.

ACS APPLIED NANO MATERIALS (2021)

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Article Chemistry, Multidisciplinary

Synergistic Multisites Fe2Mo6S8 Electrocatalysts for Ambient Nitrogen Conversion to Ammonia

Ke Lu et al.

Summary: The study identified active site motifs based on the Chevrel phase chalcogenide Fe2Mo6S8 for electrochemical hydrogenation of N-2 to NH3, exhibiting high Faradaic efficiency and rate as well as synergistic multisite effects for activating and associating key reaction intermediates.

ACS NANO (2021)

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Article Nanoscience & Nanotechnology

Ammonia Synthesis Using Single-Atom Catalysts Based on Two- Dimensional Organometallic Metal Phthalocyanine Monolayers under Ambient Conditions

Chun-Xiang Huang et al.

Summary: Three novel metal phthalocyanine single-atom catalyst candidates (MPc, M = Mo, Re, and Tc) were identified through high-throughput screening and first-principles calculations, with MoPc and TcPc monolayers showing excellent stability, low onset potential, and high selectivity for ammonia production. The hybrid reaction pathway considered in this study exhibits competitive low onset potential and high activity compared to the commonly known pure pathway, likely influencing future research on NRR mechanism exploration.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Chemistry, Multidisciplinary

Multi-Site Electrocatalysts Boost pH-Universal Nitrogen Reduction by High-Entropy Alloys

Dan Zhang et al.

Summary: High-entropy alloy RuFeCoNiCu nanoparticles were first applied to electrocatalytic nitrogen reduction reaction (NRR), achieving high ammonia yield at low overpotential and excellent stability. Experimental results show outstanding performance in various electrolytes, with slight decrease in activity after a 100-hour test.

ADVANCED FUNCTIONAL MATERIALS (2021)

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Article Chemistry, Physical

Building of sub-monolayer MoS2-x structure to circumvent the scaling relations in N2-to-NH3 electrocatalysis

Wenzhuo Wu et al.

Summary: Efficient electroreduction of N-2 into NH3 remains challenging due to scaling relations and competing HER. However, a sub-monolayer MoS2-x structure can dissociate and dynamically hydrogenize N-2, stabilize nitrogen intermediates selectively, and bypass inherent scaling relations, achieving outstanding electrocatalytic performance at ultra-low overpotential.

APPLIED CATALYSIS B-ENVIRONMENTAL (2021)

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Article Chemistry, Physical

Two-dimensional transition metal borides as highly efficient N2 fixation catalysts

Siyun Qi et al.

Summary: A series of two-dimensional transition metal borides monolayers were proposed as efficient NRR catalysts, showing high stability and metallic characteristics that facilitate the nitrogen reduction reaction with high selectivity. The catalysts, such as TiB, YB, ZrB, and MoB, exhibit promising potential for N-2 fixation applications.

APPLIED SURFACE SCIENCE (2021)

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Article Chemistry, Physical

Nitrogen-doped graphdiyne for efficient electrocatalytic N2 reduction: A first-principles study

Gang Wang et al.

Summary: The study investigates the activity of N-doped graphdiyne for electrochemical N-2 reduction reaction using density functional theory. It shows that sp-N-2 GDY is the most active model, while pyridinic-N GDY follows a Mars-van Krevelen pathway. Graph-C vacancy efficiently reduces N-2, enhancing the selectivity for NRR over HER.

APPLIED SURFACE SCIENCE (2021)

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Article Chemistry, Physical

Bi-atom active sites embedded in a two-dimensional covalent organic framework for efficient nitrogen reduction reaction

Zhihua Zhang et al.

Summary: A newly synthesized 2D binuclear Cu-salphen covalent organic framework (COF) was used to predict four promising bi-atom catalysts (BACs) with transition metal atoms for NRR. These BACs showed low limiting potentials and high theoretical Faradaic efficiency, attributed to the asymmetrical charge depletion of metal dimers and the synergistic effect between the metal atoms and the 2D COF. The thermal stability and feasibility of these M1M2-COFs were also assessed.

APPLIED SURFACE SCIENCE (2021)

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Article Engineering, Environmental

Boosting Faradic efficiency of dinitrogen reduction on the negatively charged Mo sites modulated via interstitial Fe doping into a Mo2C nanowall catalyst

Tingting Wang et al.

Summary: The study developed a novel electrocatalyst for improving the efficiency of ammonia synthesis through theoretical calculations and experimental methods, which showed high Faradaic efficiency and ammonia yield rate, along with excellent stability.

CHEMICAL ENGINEERING JOURNAL (2021)

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Article Engineering, Environmental

Trimetallic single-cluster catalysts for electrochemical nitrogen reduction reaction: Activity prediction, mechanism, and electronic descriptor

Xiaonan Zheng et al.

Summary: Research using density functional theory calculations designed a series of trimetallic single-cluster catalysts, successfully predicting Ni3-NG, Ru3-NG, and Ir3-NG as promising electrocatalysts for NRR. Mechanistic study revealed their ability to activate inert N2 through multiple pull-push effects.

CHEMICAL ENGINEERING JOURNAL (2021)

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Article Engineering, Environmental

Theory-guided design of nanoporous CuMn alloy for efficient electrocatalytic nitrogen reduction to ammonia

Yuhuan Cui et al.

Summary: In this study, the effect of alloying Cu with Mn on NRR performance was investigated using density functional theory, and it was found that the incorporation of Mn into Cu structure can significantly improve NRR performance. The nanoporous CuMn alloy prepared by dealloying method showed high ammonia yield rate and Faradaic efficiency under ambient conditions, outperforming most reported noble metal catalysts.

CHEMICAL ENGINEERING JOURNAL (2021)

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Article Chemistry, Physical

Achieving ultrahigh electrocatalytic NH3 yield rate on Fe-doped Bi2WO6 electrocatalyst

Yongqin Liu et al.

Summary: NH3, derived from electrocatalytic nitrogen reduction reaction (NRR), shows potential as a carbon-free liquid energy carrier and for food production. This work achieved an ultrahigh electrocatalytic NH3 yield rate on the Fe-0.50-Bi2WO6 catalyst, surpassing other Fe- and Bi-based catalysts and even a single atom Ru catalyst. The key to the outstanding NRR behaviors lies in the significant HER suppression and the synergy between Bi and Fe.

NANO RESEARCH (2021)

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Article Nanoscience & Nanotechnology

Mechanochemistry for ammonia synthesis under mild conditions

Gao-Feng Han et al.

Summary: The research demonstrates the feasibility of synthesizing ammonia under low temperature and pressure conditions using a mechanochemical method, resulting in a higher concentration of ammonia compared to traditional high temperature and pressure synthesis methods.Mechanochemically induced high defect density and violent impact on the iron catalyst were responsible for the mild synthesis conditions.

NATURE NANOTECHNOLOGY (2021)

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Article Chemistry, Inorganic & Nuclear

Transition Metal-Modified Co4 Clusters Supported on Graphdiyne as an Effective Nitrogen Reduction Reaction Electrocatalyst

Yao Luo et al.

Summary: In this study, 16 transition metal-modified Co-4 clusters supported on graphdiyne were systematically screened as potential NRR catalysts using density functional theory calculations. Ti-, V-, Cr-, Mn-, and Zr-Co-3@GDY were identified as promising candidates for NRR based on stability, N-2 activation, selectivity, and activity. Ti-Co-3@GDY was suggested as the most promising candidate catalyst due to its low limiting potential and high stability in working conditions, with high activity attributed to the synergy effect between the Co-3 cluster and heteroatom.

INORGANIC CHEMISTRY (2021)

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Article Chemistry, Inorganic & Nuclear

Rational Design of Graphene-Supported Single-Atom Catalysts for Electroreduction of Nitrogen

Min Yan et al.

Summary: The study investigates the structural and electronic properties as well as the catalytic nitrogen reduction reaction (NRR) performance of 12 single Fe, Mo, and Ru atoms supported on defective graphene through theoretical design and first-principles calculations. Graphene with vacancies is found to be an ideal anchoring site for stabilizing isolated metal atoms, forming stable TMCx or TMNx active centers. Six promising NRR catalyst candidates with excellent activity and selectivity are screened, with RuN3 identified as the optimal catalyst with an overpotential of >= 0.10 V via the distal mechanism.

INORGANIC CHEMISTRY (2021)

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Article Chemistry, Physical

Theoretical screening of highly efficient single-atom catalysts for nitrogen reduction based on a defective C3N monolayer

Yibo Chen et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

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Article Chemistry, Physical

Local Modulation of Single-Atomic Mn Sites for Enhanced Ambient Ammonia Electrosynthesis

Lili Han et al.

Summary: The study focuses on optimizing the local structures of single-atomic active sites for the N-2 reduction reaction through controlling Mn-O bonding conditions. By constructing single Mn-O3N1 sites anchored on porous carbon, an enhanced NH3 yield rate was achieved, attributed to unique geometry and electronic structures that facilitate N-2 molecule adsorption and activation.

ACS CATALYSIS (2021)

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Article Chemistry, Physical

Computational examination of the kinetics of electrochemical nitrogen reduction and hydrogen evolution on a tungsten electrode

Arni Bjorn Hoskuldsson et al.

Summary: Density functional theory calculations were used to investigate the elementary kinetics of nitrogen reduction and hydrogen evolution on the W(110) surface, revealing that protonation of adsorbed NH is rate-limiting for nitrogen reduction. The largest barrier found for hydrogen evolution at high hydrogen coverage is 0.36 eV, indicating that hydrogen evolution is expected to dominate over nitrogen reduction on W(110) at negative potentials.

JOURNAL OF CATALYSIS (2021)

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Article Nanoscience & Nanotechnology

Single Nb or W Atom-Embedded BP Monolayers as Highly Selective and Stable Electrocatalysts for Nitrogen Fixation with Low-Onset Potentials

Jie Wu et al.

Summary: The study successfully identified Nb/BP and W/BP single-atom catalysts as promising candidates for electrochemical reduction of dinitrogen to produce ammonia, with high stability, low onset potential, and superior selectivity. These catalysts were found to activate N-2 molecules through enzymatic pathways with low overpotentials and high thermal stabilities, paving the way for sustainable ammonia synthesis.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Chemistry, Multidisciplinary

Scalable Production of Cobalt Phthalocyanine Nanotubes: Efficient and Robust Hollow Electrocatalyst for Ammonia Synthesis at Room Temperature

Uttam Kumar Ghorai et al.

Summary: This study successfully synthesized stable beta-cobalt phthalocyanine nanotubes through a scalable solvothermal method for electrochemical nitrogen reduction reaction, demonstrating excellent ammonia yield and Faradaic efficiency.

ACS NANO (2021)

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Article Chemistry, Multidisciplinary

Boosting Electroreduction Kinetics of Nitrogen to Ammonia via Tuning Electron Distribution of Single-Atomic Iron Sites

Yan Li et al.

Summary: This study presents a hybrid catalyst with atomic iron sites anchored on a N,O-doped porous carbon matrix, demonstrating enhanced efficiency and yield for nitrogen reduction reaction.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

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Article Chemistry, Physical

Boron-Functionalized Organic Framework as a High-Performance Metal-Free Catalyst for N2 Fixation

Wenyang Zhou et al.

Summary: This study explores the potential of a covalent organic framework containing triquinoxalinylene and benzoquinone units for synthesizing ammonia, showing its stability and semiconductor properties. By functionalizing the material with boron, the efficiency of reducing N-2 to NH3 is significantly improved.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Multidisciplinary

Synergistic Effect of Boron Nitride and Carbon Domains in Boron Carbide Nitride Nanotube Supported Single-Atom Catalysts for Efficient Nitrogen Fixation

Tianyong Liu et al.

Summary: The research investigates the potential of single-atom catalysts supported on defective BCNTs as NRR electrocatalysts, with six SACs identified as promising candidates for NRR catalysis. Specifically, single Mo atoms on defective BCNTs with large tube diameter exhibit the highest NRR activity while suppressing the competitive hydrogen evolution reaction.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

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Article Physics, Multidisciplinary

Single boron atom anchored on graphitic carbon nitride nanosheet (B/g-C2N) as a photocatalyst for nitrogen fixation: A first-principles study*

Hao-Ran Zhu et al.

Summary: In this study, B/g-C2N is identified as a high performance photocatalyst for N-2 fixation through first-principles calculation. The introduction of B atom into g-C2N reduces the energy gap and enhances light absorption, leading to efficient reduction of N-2. The interaction between B/g-C2N and N-2, as well as the unique molecular structure, play crucial roles in the nitrogen fixation process.

CHINESE PHYSICS B (2021)

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Article Chemistry, Multidisciplinary

Insight into the Reactivity of Carbon Structures for Nitrogen Reduction Reaction

Qinye Li et al.

Summary: Graphene-based structures are considered promising metal-free catalysts for nitrogen reduction reactions. This computational work suggests that these structures may evolve into active sites under electrochemical conditions. The study also discusses the impact of defects, functional groups, and doped heteroatoms on reactivity.

LANGMUIR (2021)

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Article Materials Science, Multidisciplinary

Engineering electrocatalyst for low-temperature N-2 reduction to ammonia

Faisal Rehman et al.

Summary: This review summarizes the fundamentals and mechanism of electrochemical nitrogen fixation, with a special focus on the application of 2D materials in electrocatalysts and strategies for achieving high selectivity and activity. It also provides guidance on addressing challenges related to NRR and the impact of environmental contamination.

MATERIALS TODAY (2021)

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Article Chemistry, Multidisciplinary

High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation

Xingshuai Lv et al.

Summary: The discovery of Fe-Fe distributed on graphite carbon nitride (Fe-2/g-CN) as a promising catalytic center has led to the best NRR performance among 23 transition metal centers. Fe-2/g-CN achieves a high theoretical Faradaic efficiency and the lowest limiting potential, with multiple-level descriptors shedding light on the origin of NRR activity.

NANO LETTERS (2021)

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Article Multidisciplinary Sciences

Enhancement of lithium-mediated ammonia synthesis by addition of oxygen

Katja Li et al.

Summary: The study found that adding small amounts of oxygen can improve the faradaic efficiency and stability of lithium-mediated nitrogen reduction, significantly increasing the rate of ammonia formation.

SCIENCE (2021)

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Article Chemistry, Multidisciplinary

A General Strategy toward Metal Sulfide Nanoparticles Confined in a Sulfur-Doped Ti3C2Tx MXene 3D Porous Aerogel for Efficient Ambient N2 Electroreduction

Qinglin Li et al.

Summary: A novel functional 3D MXene-based composite heterojunction aerogel was constructed and studied for its application in electrochemical nitrogen reduction reaction. The aerogel exhibited significantly improved NRR catalytic performance and stability, with potential applications in energy storage, conversion, catalysis, and other fields.

SMALL (2021)

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Article Chemistry, Applied

Theoretical screening of the transition metal heteronuclear dimer anchored graphdiyne for electrocatalytic nitrogen reduction

Dongwei Ma et al.

Summary: The study found that FeCo@ and NiCo@GDY are efficient NRR catalysts with excellent catalytic activity, high ability to suppress HER, and good stability. These bimetallic catalysts improve the catalytic activity and selectivity of NRR through alloying.

JOURNAL OF ENERGY CHEMISTRY (2021)

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Article Chemistry, Applied

Heterogeneous single-cluster catalysts (Mn3, Fe3, Co3, and Mo3) supported on nitrogen-doped graphene for robust electrochemical nitrogen reduction

Guokui Zheng et al.

Summary: The study found that triple-transition-metal-atom clusters anchored on nitrogen-doped graphene exhibit high activity, selectivity, and stability in nitrogen reduction reaction, with Co-3-N4 identified as the electrocatalysis system with the highest activity. The exceptional performance of Co-3-N4 can be attributed to its unique electronic structure, leading to strong backdonation essential for effective N-2 activation.

JOURNAL OF ENERGY CHEMISTRY (2021)

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Article Chemistry, Applied

Amorphization activated FeB2 porous nanosheets enable efficient electrocatalytic N2 fixation

Ke Chu et al.

Summary: This study demonstrates experimentally that amorphous FeB2 porous nanosheets can serve as a highly efficient catalyst for the nitrogen reduction reaction, outperforming crystalline counterparts and existing catalysts. Amorphization of FeB2 enhances *N2H stabilization and reduces reaction barrier, showing promise for the development of earth-abundant TMB2-based catalysts for electrocatalytic N-2 fixation.

JOURNAL OF ENERGY CHEMISTRY (2021)

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Article Chemistry, Applied

Amorphous MoS3 enriched with sulfur vacancies for efficient electrocatalytic nitrogen reduction

Ke Chu et al.

Summary: The study demonstrates MoS3 as an efficient and durable NRR catalyst with high NH3 yield and Faradaic efficiency. Density functional theory calculations reveal the crucial role of S vacancies in activating the NRR mechanism.

JOURNAL OF ENERGY CHEMISTRY (2021)

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Article Chemistry, Physical

High-throughput identification of high activity and selectivity transition metal single-atom catalysts for nitrogen reduction

Zhe Xue et al.

Summary: Utilizing high-throughput density functional theory calculations, researchers discovered a new TM@C9N4 catalyst W@C9N4 with excellent NRR selectivity and activity, as well as an extremely low limiting potential, providing valuable insights for designing high-performance catalysts for nitrogen reduction reactions.

NANO ENERGY (2021)

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Article Nanoscience & Nanotechnology

Hydroxyl-Boosted Nitrogen Reduction Reaction: The Essential Role of Surface Hydrogen in Functionalized MXenes

Xingshuai Lv et al.

Summary: The study showed that hydroxyl functionalization of MXenes plays a crucial role in nitrogen reduction reactions, enhancing reaction efficiency and selectivity. By introducing hydroxyl groups, the reaction mechanism can be altered, leading to more efficient catalytic activity. This provides new possibilities for structure-activity tuning.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Nanoscience & Nanotechnology

Enhancement of NH3 Production in Electrochemical N2 Reduction by the Cu-Rich Inner Surfaces of Beveled CuAu Nanoboxes

Biva Talukdar et al.

Summary: The study created hollow CuAu nanoboxes with Cu-rich inner walls to enhance NH3 Faradaic efficiency in N2RR, with DFT calculations suggesting the performance is influenced by the copper content within the walls. The nanoboxes showed promise as robust electrocatalysts and potential photocatalysts in 10-cycle and solar-illuminated N2RR experiments.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Nanoscience & Nanotechnology

Dual Interface-Engineered Tin Heterostructure for Enhanced Ambient Ammonia Electrosynthesis

Qinglin Li et al.

Summary: The study introduces an efficient porous tin heterostructure with intimate dual interfaces for electrosynthesis of ammonia, which shows outstanding NRR efficiency and stability, surpassing current state-of-the-art Sn-based catalysts. Comprehensive characterizations and theoretical calculations reveal the importance of the unique intimate dual interfaces in promoting the enhancement of the NRR process.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Nanoscience & Nanotechnology

High-Throughput Screening of a Single-Atom Alloy for Electroreduction of Dinitrogen to Ammonia

Guokui Zheng et al.

Summary: Exploring high-activity, selective, and stable electrocatalysts is crucial for electrocatalytic ammonia synthesis. Transition-metal-doped Au-based single-atom alloys (SAAs) were identified as promising candidates for nitrogen reduction reaction (NRR) due to their ability to lower free energy barriers. Initial screening revealed Mo and W-doped systems as having the best activity in terms of limiting potential.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Nanoscience & Nanotechnology

Efficient Electrocatalytic N2 Reduction on Three-Phase Interface Coupled in a Three-Compartment Flow Reactor for the Ambient NH3 Synthesis

Xin Wei et al.

Summary: This study explores a new electrocatalytic system that combines a ruthenium/carbon black gas diffusion electrode (Ru/CB GDE) with a three-compartment flow cell, enabling efficient Ru-catalyzed eNRR reactions. The optimized hydrophobic Ru/CB GDE exhibited excellent eNRR performance, providing a practical solution to enhance electrochemical reactions involving gas-phase reactants with low solubility.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Chemistry, Multidisciplinary

Interfacial Engineering Promoting Electrosynthesis of Ammonia over Mo/Phosphotungstic Acid with High Performance

Wanru Liao et al.

Summary: The study presents a Mo-PTA@CNT electrocatalyst with high ammonia yield rate and excellent Faradaic efficiency under ambient conditions. Isotopic labeling confirms the origin of NH3's N atom from N-2, while controlled experiments verify a strong interaction between Mo-PTA and N-2.

ADVANCED FUNCTIONAL MATERIALS (2021)

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Article Chemistry, Multidisciplinary

Boosting Selective Nitrogen Reduction via Geometric Coordination Engineering on Single-Tungsten-Atom Catalysts

Yu Gu et al.

Summary: Studying atomic interface regulation for optimizing single-atom catalysts proves to be a worthwhile research topic, with the successful preparation of a novel W-NO/NC catalyst through the introduction of an oxygen-bridged [WO4] tetrahedron. This catalyst demonstrates excellent selectivity and activity for the electrochemical nitrogen reduction reaction, highlighting the importance of coordination structure in influencing properties.

ADVANCED MATERIALS (2021)

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Article Chemistry, Multidisciplinary

Nanoporous Intermetallic Pd3Bi for Efficient Electrochemical Nitrogen Reduction

Xuejing Wang et al.

Summary: Electrocatalytic nitrogen reduction at ambient temperature is a challenging green technology for artificial nitrogen fixation due to low yield and poor selectivity. A nanoporous ordered intermetallic Pd3Bi prepared from chemically etched PdBi2 exhibits efficient electrocatalytic nitrogen reduction, achieving high activity and selectivity. Further studies show that strong coupling between Pd-Bi sites plays a crucial role in electron transfer of intermetallic Pd3Bi, improving the NRR process performance.

ADVANCED MATERIALS (2021)

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Article Chemistry, Physical

Metal-free boron carbonitride with tunable boron Lewis acid sites for enhanced nitrogen electroreduction to ammonia

Bin Chang et al.

Summary: Research has shown that boron carbonitride (BCN) materials can easily tune Lewis acid catalysis sites by adjusting the relative contents of boron and nitrogen atoms, exhibiting excellent electrocatalytic nitrogen reduction reaction (NRR) performance. This study opens up a new avenue for exploring high-performance metal-free materials for nitrogen activation.

APPLIED CATALYSIS B-ENVIRONMENTAL (2021)

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Article Chemistry, Physical

Theoretical insights into bimetallic atoms supported on PC6 as highly efficient electrocatalysts for N2 electroreduction to NH3

Qiuling Jiang et al.

Summary: The study found that Co-2@PC6 is the best candidate for N-2 reduction among a series of bimetallic atoms catalysts on the PC6 monolayer. It has high Faradaic efficiency and the lowest limiting potential, followed by Mo-2@PC6 and Fe-2@PC6 with good catalytic activities. Overall, the predicted candidates show comparable or even better NRR catalytic performance than other common two-dimensional materials.

APPLIED SURFACE SCIENCE (2021)

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Article Engineering, Environmental

Carbon doped hexagonal boron nitride nanoribbon as efficient metal-free electrochemical nitrogen reduction catalyst

Ying Li et al.

Summary: The study finds that carbon-doped hexagonal boron nitride nanoribbons (BNNR) can effectively enhance the catalytic performance of nitrogen reduction reaction, reduce the overpotential of NRR reaction, and selectively modulate the adsorption free energy of NRR intermediates without affecting the activation ability of pristine BNNR.

CHEMICAL ENGINEERING JOURNAL (2021)

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Article Chemistry, Physical

Methanol-Mediated Electrosynthesis of Ammonia

Yongwen Ren et al.

Summary: This study demonstrates an innovative alcohol-water electrolyte system to modulate local proton concentration and the microenvironment at the electrode-electrolyte interface, boosting the selectivity of NRR. The methanol-enabled electrolyte shows record high NRR FE and ammonia yield rate, with significant enhancements compared to conventional aqueous electrolytes.

ACS ENERGY LETTERS (2021)

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Article Chemistry, Physical

Single-Metal-Atom Dopants Increase the Lewis Acidity of Metal Oxides and Promote Nitrogen Fixation

Jinsun Lee et al.

Summary: This study found that tuning the electronic structure of defective Co3O4 via single-Ru-atom dopant can enhance N-2 adsorption, stabilize key N-intermediates, and significantly boost NH3 selectivity.

ACS ENERGY LETTERS (2021)

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Article Chemistry, Physical

Rational Design of Electrocatalysts Comprising Single-Atom-Modified Covalent Organic Frameworks for the N2 Reduction Reaction: A First-Principles Study

Keitaro Ohashi et al.

Summary: The study systematically investigated the theoretical NRR activity of various single-3d-metal atoms doped into COFs with different coordination numbers. It was found that as the coordination number or the number of d-electrons of the metal centers increased, the adsorption strength of NRR intermediates decreased. An optimal NRR catalyst exhibits a moderate binding strength with intermediates.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

Ternary ruthenium complex hydrides for ammonia synthesis via the associative mechanism

Qianru Wang et al.

Summary: The authors introduce ternary ruthenium complex hydrides of lithium and barium as alternative catalysts for ammonia production, which activate dinitrogen via a lower-energy path and exhibit superior kinetics under mild conditions.

NATURE CATALYSIS (2021)

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Article Nanoscience & Nanotechnology

Electrochemical Reduction of N2 into NH3 under Ambient Conditions Using Ag-doped TiO2 Nanofibers

Yingying Dong et al.

Summary: The study demonstrates the efficient conversion of N2 into NH3 using Ag-doped titanium dioxide nanofiber catalyst synthesized by electrospinning. The catalyst showed high NH3 yield rates and stability, indicating its potential as a high-performance ENRR catalyst.

ACS APPLIED NANO MATERIALS (2021)

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Article Electrochemistry

Sulfur-Vacancy Defective MoS2 as a Promising Electrocatalyst for Nitrogen Reduction Reaction under Mild Conditions

Bingping Liu et al.

Summary: This study systematically investigated the catalytic performance of sulfur-vacancy defective MoS2 in the electrocatalytic nitrogen reduction reaction, showing excellent NH3 yield and faraday efficiency, demonstrating its potential for electrocatalytic ammonia synthesis.

CHEMELECTROCHEM (2021)

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Article Chemistry, Multidisciplinary

Theoretical Study on P-coordinated Metal Atoms Embedded in Arsenene for the Conversion of Nitrogen to Ammonia

Ruofei Song et al.

Summary: Through density functional theory calculations, Nb@P-3-Ars has been identified as a potential electrocatalyst for N-2 reduction reaction (NRR) due to its thermodynamic stability and low overpotential. This study provides insights and theoretical guidance for the future experimental research on Nb@P-3-Ars as an e-NRR catalyst.

ACS OMEGA (2021)

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Article Chemistry, Physical

Proton-filtering covalent organic frameworks with superior nitrogen penetration flux promote ambient ammonia synthesis

Sisi Liu et al.

Summary: By controlling the diffusion of reactants and using proton-filtering covalent organic frameworks, a highly selective and active nitrogen reduction was achieved in electrochemical ammonia synthesis. This strategy optimizes mass transfer and provides guidelines for practical green ammonia production.

NATURE CATALYSIS (2021)

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Article Multidisciplinary Sciences

A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2

Jia Wang et al.

Summary: This study investigates the catalytic effect of 2D Mo2B2 on the electrochemical nitrogen reduction reaction (NRR) through first principles calculation. It is found that different adsorption structures formed by 2D Mo2B2 have different electronic properties, affecting the effectiveness of NRR. The research provides important insights for exploring superior NRR catalysis in experiments and expanding the application of transition metal borides in catalysis.

ADVANCED THEORY AND SIMULATIONS (2021)

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Article Nanoscience & Nanotechnology

Anchoring an Fe Dimer on Nitrogen-Doped Graphene toward Highly Efficient Electrocatalytic Ammonia Synthesis

Zhe Zhang et al.

Summary: Using graphene as a design platform, this study explores dual-atom catalysts by embedding two homonuclear transition metal atoms into graphene to computationally screen nitrogen reduction reaction catalysts. Fe2N4@graphene is identified as the most efficient NRR catalyst with a low limiting potential. Additionally, the study demonstrates that Fe(+1) activation of molecular N-2 contributes to its excellent catalytic activity.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Materials Science, Multidisciplinary

Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia

Shuo Wang et al.

Summary: The study reveals that the Mo2CO2-Y-SA catalyst on Mo2CO2 MXene nanosheets exhibits the lowest reaction energy barrier and higher selectivity compared to the previously synthesized Mo2CO2-Ru-SA, indicating improved catalytic performance for the electrochemical nitrogen reduction reaction.

ADVANCED ENGINEERING MATERIALS (2021)

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Article Chemistry, Multidisciplinary

Oxidation State Modulation of Bismuth for Efficient Electrocatalytic Nitrogen Reduction to Ammonia

Yuchi Wan et al.

Summary: This study reports an efficient NRR electrocatalyst by rational design of Bi nanoparticles and optimization of oxidation state, achieving efficient ammonia synthesis under ambient conditions. By modulating the oxidation state of Bi, the p-filling of active sites and adsorption of *NNH were enhanced, facilitating the electrocatalytic NRR.

ADVANCED FUNCTIONAL MATERIALS (2021)

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Article Chemistry, Multidisciplinary

Intrinsic Electron Localization of Metastable MoS2 Boosts Electrocatalytic Nitrogen Reduction to Ammonia

Gaoxin Lin et al.

Summary: Manipulating the electronic configuration of electrocatalysts is vital in enhancing metal-nitrogen bonds formation, boosting the nitrogen reduction reaction kinetics, and increasing the efficiency of ammonia synthesis.

ADVANCED MATERIALS (2021)

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Review Chemistry, Multidisciplinary

Progress of Nonprecious-Metal-Based Electrocatalysts for Oxygen Evolution in Acidic Media

Jiajian Gao et al.

Summary: Water oxidation, or the oxygen evolution reaction (OER), is crucial for providing protons and electrons needed for hydrogen generation, electrochemical CO2 reduction, and nitrogen fixation. Developing highly active, stable, and precious-metal-free electrocatalysts for acidic OER is important for large-scale PEM electrolyzer applications. Various precious-metal-free catalysts have shown promising activity and stability for acidic OER, offering alternatives to the limited iridium and ruthenium oxides currently used in PEM electrolyzers.

ADVANCED MATERIALS (2021)

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Article Chemistry, Multidisciplinary

Nanoporous NiSb to Enhance Nitrogen Electroreduction via Tailoring Competitive Adsorption Sites

Guilan Fan et al.

Summary: The nanoporous NiSb alloy is reported as an efficient electrocatalyst for N-2 fixation, achieving high ammonia yield rate and Faradaic efficiency. Density functional theory calculations reveal the advantages of NiSb alloy in N-2 hydrogenation, providing a promising strategy for enhancing the reduction of inert molecules.

ADVANCED MATERIALS (2021)

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Review Chemistry, Multidisciplinary

Comprehensive Understanding of the Thriving Ambient Electrochemical Nitrogen Reduction Reaction

Xue Zhao et al.

Summary: The electrochemical nitrogen reduction reaction, which produces ammonia, is environmentally friendly and suitable for rural economy, but faces challenges in catalysts and quantitative determination.

ADVANCED MATERIALS (2021)

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Article Chemistry, Multidisciplinary

Redox-Mediated Ambient Electrolytic Nitrogen Reduction for Hydrazine and Ammonia Generation

Xun Wang et al.

Summary: This work introduces a redox-mediated electrolytic nitrogen reduction reaction (RM-eNRR) using POM as an electron and proton carrier, to shift the reduction of nitrogen to a reactor tank. The RM-eNRR process has achieved high ammonium production yield and concentration accumulation, showcasing potential to overcome limitations in conventional eNRR processes. The mechanism underlying RM-eNRR was studied experimentally and computationally, providing insights into the charge transfer and hydrogenation process of nitrogen molecules on the catalyst.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

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Article Chemistry, Multidisciplinary

Identification of M-NH2-NH2 Intermediate and Rate Determining Step for Nitrogen Reduction with Bioinspired Sulfur-Bonded FeW Catalyst

Yilong Zhao et al.

Summary: Inspired by biological nitrogenases, a bimetallic sulfide material was synthesized as an efficient N-2 reduction catalyst, with a high NH3 production rate and demonstrated reaction mechanism.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

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Article Chemistry, Physical

Strengthening nitrogen affinity on CuAu@Cu core-shell nanoparticles with ultrathin Cu skin via strain engineering and ligand effect for boosting nitrogen reduction reaction

Peng Wang et al.

Summary: This study introduces strain engineering to design NRR electrocatalysts, achieving the goal of enhancing both activity and selectivity. The CuAu@2LCS catalyst with around 2 layers of atomic Cu skin shows the highest NH3 yield rate and Faradic efficiency in experiments.

APPLIED CATALYSIS B-ENVIRONMENTAL (2021)

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Article Chemistry, Physical

On scaling relations of single atom catalysts for electrochemical ammonia synthesis

Yangge Guo et al.

Summary: This study used first-principles density functional theory calculations to predict the activity of different single atom electrocatalysts on nitrogen doped graphene for electrochemical ammonia synthesis. Six candidate structures were identified as promising active sites for ammonia synthesis based on scaling relations and additional factors, with V-N4/graphene showing the best stability and highest activity.

APPLIED SURFACE SCIENCE (2021)

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Article Chemistry, Physical

Performance improvement of χ3 borophene in nitrogen fixation using single-atom anchoring: A first-principles study

Xuxin Kang et al.

Summary: The research demonstrates that Ti@chi(3) -B is an efficient catalyst for nitrogen fixation, with a lower onset potential compared to Ru(0001) and effective suppression of the competitive hydrogen evolution reaction. Introducing an Ag(111) substrate during the synthesis of chi(3) -B further enhances the catalytic effect of Ti@chi(3) -B in NRR.

APPLIED SURFACE SCIENCE (2021)

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Article Chemistry, Physical

Designing C3N-supported single atom catalysts for efficient nitrogen reduction based on descriptor of catalytic activity

Wei Nong et al.

Summary: A robust empirical rule was proposed to estimate credible limiting potentials for NRR over 104 C3N-supported SACs, showing a clear scaling relationship with adsorption free energies of key reaction intermediates. High-performance SACs with moieties of CrC2N2, CrC4, MnC4 and OsC4 were identified with competitive limiting potentials.

CARBON (2021)

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Review Chemistry, Multidisciplinary

Machine Learning for Chemical Reactions

Markus Meuwly

Summary: Machine learning techniques have a long history in the field of chemical reactions, being able to address complex problems involving both computation and experiments. These techniques can develop models consistent with experimental knowledge, handle problems intractable to conventional approaches, and simulate reactive networks in combustion.

CHEMICAL REVIEWS (2021)

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Article Chemistry, Multidisciplinary

Theoretical Insights on Au-based Bimetallic Alloy Electrocatalysts for Nitrogen Reduction Reaction with High Selectivity and Activity

Jun-Lin Shi et al.

Summary: Theoretical simulations suggested that Au-Mo alloy materials act as high-performance electrocatalysts for nitrogen reduction reaction (NRR) by simultaneously promoting NRR and suppressing HER. Adjusting the atomic proportion in alloys could optimize catalytic activity for NRR and HER.

CHEMSUSCHEM (2021)

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Article Chemistry, Multidisciplinary

Unravelling the Reaction Mechanisms of N2 Fixation on Molybdenum Nitride: A Full DFT Study from the Pristine Surface to Heteroatom Anchoring

Youchao Kong et al.

Summary: A comprehensive study was conducted to unravel the reaction mechanisms of N-2 fixation on molybdenum nitride using density functional theory calculations. The Mo and N atoms on the pristine Mo5N6 surface were found to be active for eNRR following different pathways in mechanism, and the catalytic performance could be further boosted by specific metal atom anchoring. A full map of eNRR mechanism on pristine and metal atom-decorated Mo5N6 surfaces was illustrated, offering powerful strategies for the rational design of efficient NRR electrocatalysts.

CHEMSUSCHEM (2021)

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Article Chemistry, Physical

Fe-embedded Au (111) monolayer as an electrocatalyst for N2 reduction reaction: A first-principles investigation

Ling Fu et al.

Summary: The study investigates the catalytic potential of Fe-embedded Au (111) monolayer for N2 fixation, demonstrating its ability to activate inert N2 molecules and identifying the limiting step of the N2 reduction reaction.

JOURNAL OF ALLOYS AND COMPOUNDS (2021)

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Article Materials Science, Multidisciplinary

Double transition metal atoms anchored on Graphdiyne as promising catalyst for electrochemical nitrogen reduction reaction

Lakshitha Jasin Arachchige et al.

Summary: Ammonia synthesis by electrochemical nitrogen reduction technique is an attractive alternative to traditional methods, but the development of efficient catalysts remains a challenge. Research has shown that double transition metal atoms anchored on Graphdiyne display high activity in nitrogen reduction reactions, with a synergistic effect between the catalytic sites.

JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY (2021)

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Article Chemistry, Physical

Electrocatalytic Nitrogen Reduction by Transition Metal Single-Atom Catalysts on Polymeric Carbon Nitride

Mei Zheng et al.

Summary: In this study, the feasibility of transition metal atoms supported on melon-based carbon nitride for electrocatalytic N-2 reduction reaction was systematically studied using first-principles calculations. It was found that single Mo, Ti, or V atom anchored on melon exhibited excellent catalytic activity with low limiting potential and high selectivity towards the eNRR. Furthermore, NH3 desorption was energetically favorable for Mo/melon and V/melon, enhancing their durability for eNRR.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

Enhancing Catalytic Properties of Iron- and Nitrogen-Doped Carbon for Nitrogen Reduction through Structural Distortion: A Density Functional Theory Study

Weitao Shan et al.

Summary: The study found that compressive strain can enhance the activity and selectivity of Fe-N-C catalysts for the nitrogen reduction reaction, mainly due to the strong binding of NRR intermediate species on strained active sites.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

Rational Design of Single-Atom Catalysts for Enhanced Electrocatalytic Nitrogen Reduction Reaction

Sakshi Agarwal et al.

Summary: Transition metal-doped graphitic carbon nitride-based single-atom catalysts have been studied for the electrocatalytic reduction of N-2 to ammonia. Mo-SAC and W-SAC are identified as the most suitable candidates, with Mo-SAC being the most active catalyst.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

Heterogeneous Two-Atom Single-Cluster Catalysts for the Nitrogen Electroreduction Reaction

Jun-Chi Chen et al.

Summary: The electrocatalytic dinitrogen reduction reaction (NRR) has the potential to produce ammonia using renewable energies, and finding stable and efficient catalysts is crucial. Recent studies have shown that heterogeneous single-cluster catalysts (SCCs) with atomically precise active sites exhibit promising catalytic activity for NRR, and density functional theory has been used to investigate the mechanism. The study reveals the importance of factors such as the reducibility of the catalyst and the orbital interaction in N-2 absorption.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation

Qian Dang et al.

Summary: The study demonstrates that manipulating the spin moments of metal atoms in MoS2 nanosheets through tuning a single-atom promoter can significantly enhance the electrocatalytic activity of the dinitrogen reduction reaction. By changing the adsorption site of the single transition-metal atom, the spin moments of the metal atom can be altered over a wide range, improving the catalytic efficiency towards the reduction of N-2 to NH3.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Physical

Cooperative Single-Atom Active Centers for Attenuating the Linear Scaling Effect in the Nitrogen Reduction Reaction

Ke Ye et al.

Summary: This study elucidates how the cooperation of two adjacent active centers can attenuate the linear scaling effect in the nitrogen reduction reaction. Bridge-on adsorption of dinitrogen-containing species shifts the adsorption balance between N2H and NH2 towards N2H, thus loosening the constraints of scaling relationships in the NRR.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Article Chemistry, Multidisciplinary

Dinitrogen binding and activation at a molybdenum-iron-sulfur cluster

Alex McSkimming et al.

Summary: The study demonstrates that embedding an [MoFe3S4] cluster in a protective ligand environment allows for N-2 binding at Fe; further substitution induces charge transfer, generating Fe-N multiple-bond character; covalent interactions within the cluster play a critical role in N-2 binding and activation.

NATURE CHEMISTRY (2021)

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Article Multidisciplinary Sciences

Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site

Tao Wang et al.

Summary: By modifying energy-scaling relationships and utilizing a confined dual site, low-temperature and -pressure ammonia synthesis can be achieved, with an ammonia synthesis rate two to three orders of magnitude higher than the commercial Ru catalyst under the same reaction conditions.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

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Article Multidisciplinary Sciences

Nitrogen reduction to ammonia at high efficiency and rates based on a phosphonium proton shuttle

Bryan H. R. Suryanto et al.

Summary: Ammonia (NH3) is a globally important commodity for fertilizer production, but its synthesis by the Haber-Bosch process causes substantial emissions of carbon dioxide. Alternative methods being explored include the promising electrochemical lithium-mediated nitrogen reduction reaction, which has required sacrificial sources of protons. In this study, a phosphonium salt is introduced as a proton shuttle to help resolve this limitation, resulting in high NH3 production rates and demonstrated continuous operation for more than 3 days.

SCIENCE (2021)

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Article Multidisciplinary Sciences

Understanding potential-dependent competition between electrocatalytic dinitrogen and proton reduction reactions

Changhyeok Choi et al.

Summary: The study investigates the potential-dependent competition between electrochemical NRR and HER, revealing that the crossover of H coverage and N-2 coverage leads to the premature decrease of NRR activity. The larger charge transfer in H+ adsorption poses a fundamental challenge to practical electrochemical NRR, and several strategies are suggested to overcome this challenge.

NATURE COMMUNICATIONS (2021)

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Article Chemistry, Physical

Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2

Haobo Li et al.

Summary: The study reveals the potential of single-atom catalysts to enhance nitrogen reduction efficiency, with early transition metals that are conventionally not associated with nitrogen reduction also showing promise.

ACS CATALYSIS (2021)

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Review Chemistry, Physical

Progress and Perspectives in Photo- and Electrochemical-Oxidation of Biomass for Sustainable Chemicals and Hydrogen Production

Hui Luo et al.

Summary: Biomass is a recognized ideal resource substitute for fossil fuels, with oxidation derivatives from biomass-derived compounds being used in the production of biodegradable polymers and pharmaceuticals. Combining biomass oxidation with hydrogen generation reactions presents a promising strategy for coproducing high value chemicals and hydrogen.

ADVANCED ENERGY MATERIALS (2021)

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Article Chemistry, Physical

Molecular Crowding Effect in Aqueous Electrolytes to Suppress Hydrogen Reduction Reaction and Enhance Electrochemical Nitrogen Reduction

Ying Guo et al.

Summary: This study developed HER-suppressing electrolytes using hydrophilic poly(ethylene glycol) (PEG) as an additive, which promotes NRR by retarding HER kinetics. Significantly improved NRR activity was achieved on a TiO2 nanoarray electrode in PEG-containing acidic electrolytes, with NH3 Faraday efficiency of 32.13% and yield of 1.07 mu mol center dot cm(-2)center dot h(-1), 9.4-times and 3.5-times higher than those in pure acidic electrolytes.

ADVANCED ENERGY MATERIALS (2021)

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Article Chemistry, Physical

Regulating nitrogenous adsorption and desorption on Pd clusters by the acetylene linkages of hydrogen substituted graphdiyne for efficient electrocatalytic ammonia synthesis

Ying Guo et al.

Summary: The high electron density of acetylene linkages in hydrogen substituted graphdiyne (HsGDY) can regulate nitrogen adsorption and NH3 desorption on active Pd sites, leading to impressive electrocatalytic NRR performance. The optimized Pd/HsGDY shows ultrahigh Faraday efficiency and NH3 yield, favoring a selectively facilitated electrosynthesis of NH3.

NANO ENERGY (2021)

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Article Chemistry, Multidisciplinary

Boosting Nitrogen Reduction to Ammonia on FeN4 Sites by Atomic Spin Regulation

Yajin Wang et al.

Summary: Understanding the relationship between the electronic state of active sites and N-2 reduction reaction performance is crucial for exploring efficient electrocatalysts. By atomically regulating the spin state of FeN4 in a polyphthalocyanine (PPc) organic framework, higher Faradaic efficiency and NH3 yields for NRR can be achieved, providing new opportunities for developing efficient NRR electrocatalysts.

ADVANCED SCIENCE (2021)

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Review Chemistry, Multidisciplinary

Nitrogenase inspired artificial photosynthetic nitrogen fixation

Shu-Lin Meng et al.

Summary: Artificial photosynthetic nitrogen reduction reaction (photo-NRR) presents a sustainable strategy beyond traditional chemistry for N-2 fixation by mimicking the nitrogenase enzyme. Progress in utilizing FeMo-cofactor active center in MoFe protein has stimulated exploration of artificial catalysts for solar-to-chemical conversions. The future of photo-NRR lies in transitioning from proof-of-concept discoveries to more effective solar-to-chemical conversions, presenting opportunities for upgraded N-2-to-chemical transformations through artificial photosynthesis.

CHEM (2021)

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Article Chemistry, Physical

Theoretical scanning of bimetallic alloy for designing efficient N2 electroreduction catalyst

R. Chen et al.

Summary: This study focuses on the theoretical scanning of bimetallic alloys for nitrogen reduction into ammonia. It shows that PdAu and CuSn bimetallic alloy catalysts have a relatively low limiting potential and activation barrier for this reaction, compared to others. The NiCe bimetallic alloy catalyst also exhibits a low activation energy, providing promising guidance for designing efficient N-2 reduction reaction catalysts.

MATERIALS TODAY ENERGY (2021)

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Article Chemistry, Physical

Computational Screening of First-Row Transition-Metal Based Alloy Catalysts-Ligand Induced N2 Reduction Reaction Selectivity

Arunendu Das et al.

Summary: This study utilized density functional theory calculations to investigate the catalytic activity of surface-alloyed Fe catalysts in electrochemical nitrogen reduction reactions. It was found that surface alloying with late transition metals (Co, Ni, Cu) can enhance NRR activity, with Fe-Co showing lower activity in HER. Fe-Co alloy exhibited improved overall performance compared to previous iron-based structures, suggesting potential for enhancing NRR performance in the future.

ACS PHYSICAL CHEMISTRY AU (2021)

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Review Chemistry, Multidisciplinary

Carbon dioxide and nitrogen reduction reactions using 2D transition metal dichalcogenide (TMDC) and carbide/nitride (MXene) catalysts

Zhaodong Li et al.

Summary: Improving CO2RR and NRR reactions can reduce greenhouse gas emissions and produce needed chemicals; 2D TMDCs and MXenes can efficiently undergo CO2RR and NRR by controlling defects, phases, edge sites, interfaces, and functional groups.

ENERGY & ENVIRONMENTAL SCIENCE (2021)

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Article Chemistry, Physical

Boosting nitrogen reduction on single Mo atom by tuning its coordination environment

Lingyi Kong et al.

Summary: Modulating the microenvironment of single-atom catalysts (SACs) can effectively improve their performance in electrocatalysis. A single Mo atom with a unique B, O-dual coordination showed the best catalytic activity towards the nitrogen reduction reaction (NRR) for ammonia synthesis, offering promising opportunities for sustainable NH3 production.

SUSTAINABLE ENERGY & FUELS (2021)

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Article Chemistry, Multidisciplinary

Two-dimensional transition metal borides as high activity and selectivity catalysts for ammonia synthesis

Haona Zhang et al.

Summary: In this study, a new class of TMB2 material ReB2 was screened out as an efficient electrocatalyst for the N-2 reduction reaction (NRR) under high pressure/temperature conditions, showing remarkable performance in ammonia (NH3) production with an extremely fast reaction rate.

NANOSCALE (2021)

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Article Materials Science, Multidisciplinary

Design of non-transition-metal-doped nanoribbon catalysis to achieve efficient nitrogen fixation

Jiale Qu et al.

Summary: The study investigates a series of nitrogen-reduction reaction (NRR) electrocatalysts as graphene nanoribbons (GNRs) embedded with 16 kinds of non-transition metal single-atom catalysts (non-TMSACs) using density functional theory (DFT) computations. The stability of this system is confirmed by AIMD simulations and formation energies. Among all the candidates, Si anchored on the GNR system achieves a limiting potential as low as -0.45 V, and the binding energy for NNH serves as a good descriptor for the onset potential. The electronic structure reveals an acceptance-donation interaction scenario, confirmed by the crystal orbital Hamilton population (COHP) and spatial charge distribution. This study not only proposes an effective catalysis approach for the NRR, but also emphasizes the origin of electronic structures, providing guidance for future NRR catalyst designs.

MATERIALS ADVANCES (2021)

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Review Chemistry, Multidisciplinary

Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

Dong Tian et al.

Summary: Transition metal carbides and nitrides, as interesting non-precious materials that can replace or reduce the loading of precious metals for catalyzing important electrochemical reactions, have attracted high interest from scientific communities. This review summarizes density functional theory studies, describes reaction pathways, identifies activity and selectivity descriptors, and provides a future outlook for designing carbide and nitride catalysts.

CHEMICAL SOCIETY REVIEWS (2021)

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Article Chemistry, Physical

Rational design of an Fe cluster catalyst for robust nitrogen activation

Tianyi Dai et al.

Summary: A new N-2 activation mode was proposed and successfully applied in catalyst design for ammonia synthesis, achieving remarkable results in theoretical calculations. This powerful activation mechanism provides effective guidance for further research in the field.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Multidisciplinary

Computational screening of MBene monolayers with high electrocatalytic activity for the nitrogen reduction reaction

Yameng Li et al.

Summary: This study investigates the electrocatalytic activity of six MB (M = Sc, Ti, V, Cr, Mo, and W) monolayers as catalysts for the nitrogen reduction reaction (NRR) using first-principles calculations. Three highly efficient NRR catalysts were identified: VB, CrB, and MoB monolayers. The most effective reaction pathways for the NRR were determined to be the alternating pathway on the VB monolayer with the end-on configuration, and the mixed I pathway on the CrB monolayer with the end-on configuration and on the MoB monolayer with the side-on configuration.

NANOSCALE (2021)

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Article Chemistry, Physical

Novel graphitic carbon nitride g-C9N10 as a promising platform to design efficient photocatalysts for dinitrogen reduction to ammonia: the first-principles investigation

Lixue Xia et al.

Summary: This study presents a new approach in designing photocatalysts with higher electron conductivity and longer wavelength absorption. The newly designed graphitic carbon nitride g-C9N10 shows enhanced photoactivity, particularly in nitrogen reduction reactions. With low overpotential for reducing N-2 to NH3 and efficient suppression of the competitive hydrogen evolution reaction, B@g-C9N10 exhibits spontaneous NRR capability under visible/infrared light irradiation.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Double boron atom-doped graphdiynes as efficient metal-free electrocatalysts for nitrogen reduction into ammonia: a first-principles study

Cheng Fu et al.

Summary: The study designed double boron atom-anchored two-dimensional graphdiyne electrocatalysts for nitrogen reduction reaction, showing excellent catalytic performance with potential for effective electrochemical reduction reactions.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Unveiling the genesis of the high catalytic activity in nickel phthalocyanine for electrochemical ammonia synthesis

Shyamal Murmu et al.

Summary: In this study, density functional theory was used to identify the probable active sites of nickel phthalocyanine (NiPc) for the nitrogen reduction reaction (NRR). The NiPc nanorods exhibited a high NH3 yield rate and faradaic efficiency, as well as long term stability, making them a promising electrocatalyst for NRR applications.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Activation of phosphorene-like two-dimensional GeSe for efficient electrocatalytic nitrogen reduction via the filtered states of GeSe by Ru

Zheng Shu et al.

Summary: By anchoring an atomic catalyst above the phosphorene-like puckered surface of germanium selenide (GeSe), superior catalytic activity for nitrogen reduction reactions (NRR) can be achieved, with the Ru dimer decorated GeSe monolayer showing the best performance. The effectiveness of this activity is attributed to the Ru dimer filtering the states of GeSe, leading to the activation of the adsorbed N-2 bond efficiently.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

The twinned Pd nanocatalyst exhibits sustainable NRR electrocatalytic performance by promoting the desorption of NH3

Wenwen Cai et al.

Summary: The Pd icosahedron with twin structure shows excellent performance in NRR, enhancing the desorption of NH3 and maintaining remarkable catalytic activity and stability.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Multidisciplinary

Theoretical insights into the electroreduction mechanism of N2 to NH3 from an improved Au(111)/H2O interface model

Lihui Ou et al.

Summary: An improved electrochemical model is proposed in this paper to study the mechanisms of N-2 electroreduction. The results suggest that reducing the barrier of the N-2 reduction pathway can enhance the yield of NH3.

RSC ADVANCES (2021)

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Review Chemistry, Multidisciplinary

Comprehensive insights into synthetic nitrogen fixation assisted by molecular catalysts under ambient or mild conditions

Yoshiaki Tanabe et al.

Summary: This review summarizes recent advances in the development of molecular catalysts for synthetic N-2 fixation under ambient or mild conditions, and discusses potential directions for future research.

CHEMICAL SOCIETY REVIEWS (2021)

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Article Chemistry, Physical

A tuned Lewis acidic catalyst guided by hard-soft acid-base theory to promote N2 electroreduction

Yongwen Ren et al.

Summary: The study presents a paradigm for designing an electrocatalyst with tuned Lewis acidity to efficiently activate and reduce N-2 to NH3 based on the hard-soft acid-base theory. Increasing the Lewis acidity of the molybdenum sulfide (MoSx) model catalyst supported on carbon nanotubes greatly improves its ability to activate the N-2 molecule, resulting in significantly enhanced NH3 yield rate and selectivity. Density functional theory calculations confirm that tuning the Lewis acidity of MoSx to match the basicity of N-2 can accelerate the N-2 activation process via the sigma -> d donation mechanism.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Multidisciplinary

Can sustainable ammonia synthesis pathways compete with fossil-fuel based Haber-Bosch processes?

Miao Wang et al.

Summary: The article evaluates various stages of transitioning to sustainable ammonia synthesis, comparing economic feasibility and climate impacts of different synthesis methods, and suggesting technological thresholds. Ammonia synthesis driven by renewable energy sources will have cost and environmental advantages, but major advances in performance are still needed.

ENERGY & ENVIRONMENTAL SCIENCE (2021)

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Article Chemistry, Physical

Taming the challenges of activity and selectivity in the electrochemical nitrogen reduction reaction using graphdiyne-supported double-atom catalysts

Yongkang Xu et al.

Summary: This study focuses on understanding and addressing the challenge of developing efficient electrocatalysts for the eNRR by using systematic DFT calculations on FeM-GDYs. The research identifies 11 FeM-GDYs with improved activity compared to the benchmark Ru(0001) stepped surface, and demonstrates three FeM-GDYs (M = Ni, Mo, and Cr) with strong ability to suppress the competitive hydrogen evolution reaction using a selectivity descriptor. The improvements in activity and selectivity are attributed to alterations in the electronic structures and coordination environments of the metal atoms upon FeM-GDY formation, indicating high potential for experimental synthesis of these catalysts.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Elongated heterometal double-sites promote nitrogen reduction on two-dimensional MM′B7 monolayers

Changyan Zhu et al.

Summary: The efficient activation of adsorbed N-2 in the electrochemical nitrogen reduction reaction has been achieved using B-7 monolayers with elongated heterometal double-sites, with TiNbB7 demonstrating optimal catalytic activity. These catalysts not only exhibit excellent NRR performance, but also effectively suppress competitive reactions and surface oxidation.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Review Chemistry, Multidisciplinary

Strategies to suppress hydrogen evolution for highly selective electrocatalytic nitrogen reduction: challenges and perspectives

Yongwen Ren et al.

Summary: The translation provides an overview of the current status and challenges of the electrocatalytic N-2 reduction reaction (NRR) for ammonia synthesis, focusing on strategies for inhibiting the competing hydrogen evolution reaction (HER) to achieve high NRR selectivity. The article also discusses strategies for suppressing H-2 evolution based on NRR mechanisms, kinetics, thermodynamics, and electrocatalyst design.

ENERGY & ENVIRONMENTAL SCIENCE (2021)

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Article Chemistry, Applied

Transition-metal-atom-pairs deposited on g-CN monolayer for nitrogen reduction reaction: Density functional theory calculations

Bin Huang et al.

Summary: This study explores the use of atom-pair catalysts (APCs) for N-2 reduction reaction (NRR) and identifies Fe-2@CN and Co-2@CN as superior catalysts with high suppression of hydrogen evolution reactions. Further research may lead to the development of highly efficient g-CN-based nanostructures for NRR.

CHINESE JOURNAL OF CATALYSIS (2021)

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Article Materials Science, Multidisciplinary

Black phosphorus-hosted single-atom catalyst for electrocatalytic nitrogen reduction

Xiaoyun Lin et al.

Summary: This study explores the performance trends and design principles of transition metal single-atom catalysts with P-based ligands in nitrogen reduction reaction. Results show that W@BP, Ta@BP, and Nb@BP are promising candidates for high selectivity and efficiency in NRR. Constructing a volcano plot reveals that a moderate positive charge on the metal center can enhance the catalytic performance of NRR.

SCIENCE CHINA-MATERIALS (2021)

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Article Chemistry, Physical

Unlocking the potential of ruthenium catalysts for nitrogen fixation with subsurface oxygen

Xin Mao et al.

Summary: Electrocatalysis shows potential to replace the Haber-Bosch process, but efficiency limitations can be addressed by incorporating oxygen onto the ruthenium surface, boosting N-2 fixation efficiency and reducing overpotential. This method offers a practical and feasible route for enhancing the electrochemical reduction of N-2 to ammonia.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Single metal atom anchored on a CN monolayer as an excellent electrocatalyst for the nitrogen reduction reaction

Zhaoqin Chu et al.

Summary: The study revealed that single-atom catalysts formed by anchoring single metal atoms on a CN monolayer exhibit good electrical conductivity, high stability, and excellent catalytic performance for nitrogen reduction reactions. These catalysts, such as Ti@CN, can effectively suppress competitive hydrogen evolution reactions with a low onset potential. By modifying the coordination, the catalytic activity can be further improved, offering a promising catalyst for N-2 reduction to NH3.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Boosting electrochemical nitrogen reduction reaction performance of two-dimensional Mo porphyrin monolayers via turning the coordination environment

Shiqiang Liu et al.

Summary: Designing atomically dispersed single molybdenum catalysts anchored on porous two-dimensional Mo porphyrin monolayers modified by various elements can improve the catalytic performance for the nitrogen reduction reaction. The introduction of key parameters theta and phi was shown to play crucial roles in nitrogen absorption, leading to ultralow limiting potentials and high selectivity for efficient NRR electrocatalysis. This study provides insights into the rational design of elaborate single-atom catalyst structures with tunable electrocatalytic activities.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Iron-doped titanium dioxide hollow nanospheres for efficient nitrogen fixation and Zn-N2 aqueous batteries

Xian-Wei Lv et al.

Summary: The study presents a shell-engineering strategy for designing FeHTNs with abundant oxygen vacancies for efficient NRRs, inspired by the breathing process of mammalian alveolus. Fe1.0HTN catalysts achieved a record ammonia yield of 43.14 mu g h(-1) mg(cat.)(-1) at -0.7 V vs. RHE and were also employed in Zn-N-2 aqueous batteries for both ammonia production and electricity generation.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

A shape-memory V3O7•H2O electrocatalyst for foldable N2 fixation

Yuntong Sun et al.

Summary: The study reports a shape-memory V3O7·H2O monolith prepared by ice-templated freeze-casting as a new foldable electrocatalyst for nitrogen reduction reaction. The electrocatalyst shows excellent performance in promoting NRR with stable ammonia yield rates and faradaic efficiencies over seven cycles, even after significant foldings. The research also reveals the associative distal pathway with *N-2 + H+ -> *N2H as the rate-limiting step for NRR at the vanadium active sites of V3O7·H2O through density function theory elucidation.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Anchored atomic tungsten on a B40 cage: a highly active and selective single-atom catalyst for nitrogen reduction

Wen-Ying Li et al.

Summary: The article introduces a new type of SACs using the recently identified all-boron fullerene B-40 as a support to explore its catalytic performance in the nitrogen reduction reaction. By leveraging the novel heptagonal ring substructure on the sphere and the electron-deficient nature of boron, atomic metals can easily reside on B-40 to form atomically dispersed complexes, with B40W identified as the most feasible catalyst for NRR.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Article Chemistry, Multidisciplinary

Structural insight into [Fe-S2-Mo] motif in electrochemical reduction of N2 over Fe1-supported molecular MoS2

Jianwei Zheng et al.

Summary: A nitrogenase-inspired inorganic-based chalcogenide system has been developed for efficient electrochemical conversion of N-2 to NH3, showing high activity and excellent faradaic efficiency. The Fe-1 single atom on [Fe-S-2-Mo] is found to favor the reduction of N-2 to NH3 under optimal negative potential. Operando X-ray absorption and simulations, along with theoretical DFT calculations, provide insights on the electron-mediating and catalytic roles of the [Fe-S-2-Mo] motifs and Fe-1 on this 2D molecular layer slab.

CHEMICAL SCIENCE (2021)

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Article Chemistry, Physical

Coordination tunes the activity and selectivity of the nitrogen reduction reaction on single-atom iron catalysts: a computational study

Dongxu Jiao et al.

Summary: The coordination structure of Fe-N-C catalyst greatly impacts its catalytic activity towards the nitrogen reduction reaction (NRR), with Fe-B2N2 showing the lowest limiting potential among all B-doped catalysts. Introducing B coordination effectively modulates the interaction of the single Fe atom with N2H* species, enhancing its NRR catalytic performance. Notably, Fe-B2N2 exhibits high NRR selectivity by suppressing the competing hydrogen evolution reaction (HER) both thermodynamically and kinetically.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Enhanced N2 affinity of 1T-MoS2 with a unique pseudo-six-membered ring consisting of N-Li-S-Mo-S-Mo for high ambient ammonia electrosynthesis performance

Shivaraj B. Patil et al.

Summary: The study demonstrates that molybdenum sulfide on nickel foil (1T-MoS2-Ni) with low crystallinity is an active NRR electrocatalyst with high faradaic efficiency. In situ X-ray diffraction and ex situ X-ray photoemission analyses show that lithium ions are intercalated into the 1T-MoS2 layers during the NRR process.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Efficient nitrogen reduction to ammonia by fluorine vacancies with a multi-step promoting effect

Zuochao Wang et al.

Summary: This work reports the generation of fluorine vacancies (FVs) for the first time and discusses their regulation mechanism on materials, as well as their role in the electrochemical N-2 reduction reaction (NRR). The FV-optimized catalyst shows good NRR performance, with a significantly higher Faradaic efficiency and ammonia yield compared to the defect-free catalyst. Additionally, the catalyst demonstrates long-term structural stability, making it the most effective non-noble metal catalyst in the nitrogen reduction process under low overpotential.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Multidisciplinary

Establishing a Theoretical Landscape for Identifying Basal Plane Active 2D Metal Borides (MBenes) toward Nitrogen Electroreduction

Xiangyu Guo et al.

Summary: The research shows that MBenes can serve as efficient pH-universal catalysts for ammonia production, demonstrating exceptional activity and selectivity, large active surface area, and antioxidation properties.

ADVANCED FUNCTIONAL MATERIALS (2021)

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Article Materials Science, Multidisciplinary

Computational Design of Single Mo Atom Anchored Defective Boron Phosphide Monolayer as a High-performance Electrocatalyst for the Nitrogen Reduction Reaction

Zaichun Liu et al.

Summary: The study investigated the potential electrocatalytic performance of single transition metal atoms embedded in monolayer defective boron phosphide for ambient NH(3) production. Among them, Mo/BP exhibited the best catalytic performance for the ambient reduction of N(2), indicating that Mo/BP is an efficient catalyst for N(2) fixation. This work opens up a new avenue for ambient NH(3) synthesis using designed single-atom electrocatalysts.

ENERGY & ENVIRONMENTAL MATERIALS (2021)

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Article Chemistry, Physical

Highly stable Mo-doped Fe2P and Fe3P monolayers as low-onset-potential electrocatalysts for nitrogen fixation

Jie Wu et al.

Summary: This study systematically investigated nitrogen reduction reaction (NRR) pathways on iron-based phosphide monolayers. Mo-doped Fe2P and Fe3P monolayers were found to efficiently promote NRR with low onset potentials, especially Mo-doped Fe3P monolayer which has the lowest onset potential to date. The doping of Mo atoms enhances the activation of dinitrogen by improving the match between transition metal d-orbitals and N-2 molecule p-orbitals.

CATALYSIS SCIENCE & TECHNOLOGY (2021)

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Article Chemistry, Physical

High-throughput screening of transition metal single atom catalysts anchored on molybdenum disulfide for nitrogen fixation

Tong Yang et al.

NANO ENERGY (2020)

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Article Chemistry, Physical

O-doped graphdiyne as metal-free catalysts for nitrogen reduction reaction

Zhen Feng et al.

MOLECULAR CATALYSIS (2020)

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Article Nanoscience & Nanotechnology

Efficient Electrocatalytic Nitrogen Fixation on FeMoO4 Nanorods

Ke Chu et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Chemistry, Multidisciplinary

Rare Earth Single-Atom Catalysts for Nitrogen and Carbon Dioxide Reduction

Jieyuan Liu et al.

ACS NANO (2020)

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Article Chemistry, Multidisciplinary

A General Strategy to Glassy M-Te (M = Ru, Rh, Ir) Porous Nanorods for Efficient Electrochemical N2 Fixation

Juan Wang et al.

ADVANCED MATERIALS (2020)

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Article Chemistry, Applied

Mo2TiC2 MXene: A Promising Catalyst for Electrocatalytic Ammonia Synthesis

Yijing Gao et al.

CATALYSIS TODAY (2020)

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Article Chemistry, Multidisciplinary

Nanoporous Palladium Hydride for Electrocatalytic N2 Reduction under Ambient Conditions

Wence Xu et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Multidisciplinary

The Crucial Role of Charge Accumulation and Spin Polarization in Activating Carbon-Based Catalysts for Electrocatalytic Nitrogen Reduction

Yuanyuan Yang et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Physical

The single-Mo-atom-embedded-graphdiyne monolayer with ultra-low onset potential as high efficient electrocatalyst for N2 reduction reaction

Xingwu Zhai et al.

APPLIED SURFACE SCIENCE (2020)

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Article Chemistry, Physical

Artificial Intelligence to Accelerate the Discovery of N2 Electroreduction Catalysts

Myungjoon Kim et al.

CHEMISTRY OF MATERIALS (2020)

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Article Chemistry, Physical

Self-supported NbSe2 nanosheet arrays for highly efficient ammonia electrosynthesis under ambient conditions

Yong Wang et al.

JOURNAL OF CATALYSIS (2020)

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Article Chemistry, Physical

MoS2-Supported Fe2 Clusters Catalyzing Nitrogen Reduction Reaction to Produce Ammonia

Hongchao Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

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Article Chemistry, Multidisciplinary

Tackling the Activity and Selectivity Challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts

Xiangyu Guo et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Chemistry, Physical

MXene Materials for the Electrochemical Nitrogen Reduction-Functionalized or Not?

Luke R. Johnson et al.

ACS CATALYSIS (2020)

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Article Chemistry, Physical

Isolated Boron Sites for Electroreduction of Dinitrogen to Ammonia

Xin Liu et al.

ACS CATALYSIS (2020)

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Review Chemistry, Physical

Understanding the Electrocatalytic Interface for Ambient Ammonia Synthesis

Lin Hu et al.

ACS ENERGY LETTERS (2020)

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Article Chemistry, Multidisciplinary

Accelerated Dinitrogen Electroreduction to Ammonia via Interfacial Polarization Triggered by Single-Atom Protrusions

Jie Li et al.

CHEM (2020)

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Article Nanoscience & Nanotechnology

Computational Design of Transition Metal Single-Atom Electrocatalysts on PtS2 for Efficient Nitrogen Reduction

Lejuan Cai et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Chemistry, Multidisciplinary

A Highly Efficient Metal-Free Electrocatalyst of F-Doped Porous Carbon toward N2 Electroreduction

Yan Liu et al.

ADVANCED MATERIALS (2020)

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Article Chemistry, Multidisciplinary

N2 Electroreduction to NH3 by Selenium Vacancy-Rich ReSe2 Catalysis at an Abrupt Interface

Feili Lai et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Multidisciplinary

Electrocatalytically Active Fe-(O-C2)4 Single-Atom Sites for Efficient Reduction of Nitrogen to Ammonia

Shengbo Zhang et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Multidisciplinary

Graphdiyne Interface Engineering: Highly Active and Selective Ammonia Synthesis

Yan Fang et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Multidisciplinary

Promoted Electrocatalytic Nitrogen Fixation in Fe-Ni Layered Double Hydroxide Arrays Coupled to Carbon Nanofibers: The Role of Phosphorus Doping

Yi-Tao Liu et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Physical

Insights into the role of cation vacancy for significantly enhanced electrochemical nitrogen reduction

Xiaohui Yang et al.

APPLIED CATALYSIS B-ENVIRONMENTAL (2020)

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Article Chemistry, Physical

High-performance nitrogen electroreduction at low overpotential by introducing Pb to Pd nanosponges

Huan Zhao et al.

APPLIED CATALYSIS B-ENVIRONMENTAL (2020)

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Article Chemistry, Physical

Multi-functional Mo-doping in MnO2 nanoflowers toward efficient and robust electrocatalytic nitrogen fixation

Ke Chu et al.

APPLIED CATALYSIS B-ENVIRONMENTAL (2020)

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Article Nanoscience & Nanotechnology

Transition Metal Aluminum Boride as a New Candidate for Ambient-Condition Electrochemical Ammonia Synthesis

Yang Fu et al.

NANO-MICRO LETTERS (2020)

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Review Chemistry, Multidisciplinary

Reduction of Substrates by Nitrogenases

Lance C. Seefeldt et al.

CHEMICAL REVIEWS (2020)

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Review Chemistry, Multidisciplinary

Catalytic N2-to-NH3 (or -N2H4) Conversion by Well-Defined Molecular Coordination Complexes

Matthew J. Chalkley et al.

CHEMICAL REVIEWS (2020)

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Article Chemistry, Physical

Reduced graphene oxides with engineered defects enable efficient electrochemical reduction of dinitrogen to ammonia in wide pH range

Mingli Zhang et al.

NANO ENERGY (2020)

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Article Chemistry, Inorganic & Nuclear

Boosting Electrocatalytic N2 Reduction to NH3 over Two-Dimensional Gallium Selenide by Defect-Size Engineering

Mengyuan Li et al.

INORGANIC CHEMISTRY (2020)

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Article Multidisciplinary Sciences

Core@shell structured Au@SnO2 nanoparticles with improved N2 adsorption/activation and electrical conductivity for efficient N2 fixation

Pengtang Wang et al.

SCIENCE BULLETIN (2020)

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Article Chemistry, Multidisciplinary

Low-Coordinate Step Atoms via Plasma-Assisted Calcinations to Enhance Electrochemical Reduction of Nitrogen to Ammonia

Xiaohui Yang et al.

SMALL (2020)

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Article Chemistry, Physical

Bionic Design of a Mo(IV)-Doped FeS2 Catalyst for Electroreduction of Dinitrogen to Ammonia

Hai-Bin Wang et al.

ACS CATALYSIS (2020)

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Review Chemistry, Physical

Rational Catalyst Design for N2 Reduction under Ambient Conditions: Strategies toward Enhanced Conversion Efficiency

Lei Shi et al.

ACS CATALYSIS (2020)

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Article Chemistry, Physical

Rational Design of Hydroxyl-Rich Ti3C2Tx MXene Quantum Dots for High-Performance Electrochemical N2 Reduction

Zhaoyong Jin et al.

ADVANCED ENERGY MATERIALS (2020)

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Article Chemistry, Multidisciplinary

Nitrogen-Defective Polymeric Carbon Nitride Nanolayer Enabled Efficient Electrocatalytic Nitrogen Reduction with High Faradaic Efficiency

Guiming Peng et al.

NANO LETTERS (2020)

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Article Nanoscience & Nanotechnology

BCN-Encapsulated Nano-nickel Synergistically Promotes Ambient Electrochemical Dinitrogen Reduction

Xue Zhao et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Nanoscience & Nanotechnology

Lithium Iron Oxide (LiFeO2) for Electroreduction of Dinitrogen to Ammonia

Weicong Gu et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Chemistry, Multidisciplinary

Highly Efficient Electrochemical Reduction of Nitrogen to Ammonia on Surface Termination Modified Ti3C2Tx MXene Nanosheets

Ying Guo et al.

ACS NANO (2020)

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Article Chemistry, Multidisciplinary

Unveiling the Essential Nature of Lewis Basicity in Thermodynamically and Dynamically Promoted Nitrogen Fixation

Mengfan Wang et al.

ADVANCED FUNCTIONAL MATERIALS (2020)

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Article Chemistry, Multidisciplinary

Synergizing Mo Single Atoms and Mo2C Nanoparticles on CNTs Synchronizes Selectivity and Activity of Electrocatalytic N2Reduction to Ammonia

Yuanyuan Ma et al.

ADVANCED MATERIALS (2020)

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Article Chemistry, Multidisciplinary

Single Atoms of Iron on MoS2Nanosheets for N2Electroreduction into Ammonia

Hongyang Su et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Multidisciplinary

Metal-Sulfur Linkages Achieved by Organic Tethering of Ruthenium Nanocrystals for Enhanced Electrochemical Nitrogen Reduction

Muhammad Ibrar Ahmed et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Physical

Filling the nitrogen vacancies with sulphur dopants in graphitic C3N4 for efficient and robust electrocatalytic nitrogen reduction

Ke Chu et al.

APPLIED CATALYSIS B-ENVIRONMENTAL (2020)

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Article Chemistry, Physical

Electrocatalytic production of ammonia: Biomimetic electrode-electrolyte design for efficient electrocatalytic nitrogen fixation under ambient conditions

Yang Liu et al.

APPLIED CATALYSIS B-ENVIRONMENTAL (2020)

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Article Engineering, Chemical

FeTe2 as an earth-abundant metal telluride catalyst for electrocatalytic nitrogen fixation

Yonghua Cheng et al.

Journal of Energy Chemistry (2020)

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Article Chemistry, Applied

N-heterocyclic carbene as a promising metal-free electrocatalyst with high efficiency for nitrogen reduction to ammonia

Hongyan Li et al.

JOURNAL OF ENERGY CHEMISTRY (2020)

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Molecule template method for precise synthesis of Mo-based alloy clusters and electrocatalytic nitrogen reduction on partially reduced PtMo alloy oxide cluster

Xu Guo et al.

NANO ENERGY (2020)

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Nanostructured and Boron-Doped Diamond as an Electrocatalyst for Nitrogen Fixation

Bin Liu et al.

ACS ENERGY LETTERS (2020)

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Article Chemistry, Multidisciplinary

Boosting Electrocatalytic Ammonia Production through Mimicking π Back-Donation

Chade Lv et al.

CHEM (2020)

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Atomically embedded asymmetrical dual-metal dimers on N-doped graphene for ultra-efficient nitrogen reduction reaction

Tianwei He et al.

JOURNAL OF CATALYSIS (2020)

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LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis fromprojector-augmented-wave-baseddensity-functional theory

Ryky Nelson et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)

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Review Chemistry, Physical

A Roadmap to the Ammonia Economy

Douglas R. MacFarlane et al.

JOULE (2020)

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Article Nanoscience & Nanotechnology

Efficient Ambient Electrocatalytic Ammonia Synthesis by Nanogold Triggered via Boron Clusters Combined with Carbon Nanotubes

Xue Zhao et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Nanoscience & Nanotechnology

Facet-Dependent Catalytic Performance of Au Nanocrystals for Electrochemical Nitrogen Reduction

Weiqing Zhang et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Chemistry, Multidisciplinary

Isoelectric Si Heteroatoms as Electron Traps for N2 Fixation and Activation

Guang-Yao Zhai et al.

ADVANCED FUNCTIONAL MATERIALS (2020)

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Rational Prediction of Single Metal Atom Supported on Two-Dimensional Metal Diborides for Electrocatalytic N2 Reduction Reaction with Integrated Descriptor

Lei Ge et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Chemistry, Physical

Synergistic Effect of Surface-Terminated Oxygen Vacancy and Single-Atom Catalysts on Defective MXenes for Efficient Nitrogen Fixation

Shaobin Tang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Chemistry, Physical

Atom-Pair Catalysts Supported by N-Doped Graphene for the Nitrogen Reduction Reaction: d-Band Center-Based Descriptor

Ting Deng et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Chemistry, Physical

Activity origin and design principles for atomic vanadium anchoring on phosphorene monolayer for nitrogen reduction reaction

Xiongyi Liang et al.

NANO RESEARCH (2020)

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Regulating surface state of WO3 nanosheets by gamma irradiation for suppressing hydrogen evolution reaction in electrochemical N2 fixation

Yanqiu Du et al.

NANO RESEARCH (2020)

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Article Chemistry, Multidisciplinary

NH3 formation from N2 and H2 mediated by molecular tri-iron complexes

Matthias Reiners et al.

NATURE CHEMISTRY (2020)

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Review Chemistry, Multidisciplinary

Progress and Prospects in Transition-Metal Dichalcogenide Research Beyond 2D

Tomojit Chowdhury et al.

CHEMICAL REVIEWS (2020)

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Article Chemistry, Physical

Single Faceted Two-Dimensional Mo2C Electrocatalyst for Highly Efficient Nitrogen Fixation

Kun Ba et al.

ACS CATALYSIS (2020)

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Electrosynthesis of Ammonia Using Porous Bimetallic Pd-Ag Nanocatalysts in Liquid- and Gas-Phase Systems

Mohammadreza Nazemi et al.

ACS CATALYSIS (2020)

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Article Chemistry, Physical

In Situ Fragmented Bismuth Nanoparticles for Electrocatalytic Nitrogen Reduction

Dazhi Yao et al.

ADVANCED ENERGY MATERIALS (2020)

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Theoretical screening of di-metal atom (M = Fe, Co, Ni, Cu, Zn) electrocatalysts for ammonia synthesis

Zhao Liang et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)

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Article Chemistry, Physical

Elucidating Mechanistic Origin of the Catalytic Activity of the Fe(111) Surface and Nanoclusters toward the Electrochemical Nitrogen Reduction Reaction

Arunendu Das et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

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Article Chemistry, Physical

Robust Active Site Design of Single-Atom Catalysts for Electrochemical Ammonia Synthesis

Lance Kavalsky et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

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Article Chemistry, Physical

Screening a Suitable Mo Form Supported on Graphdiyne for Effectively Electrocatalytic N2 Reduction Reaction: From Atomic Catalyst to Cluster Catalyst

Mengyuan Li et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Chemistry, Physical

Unraveling the Photogenerated Electron Localization on the Defect-Free CH3NH3PbI3(001) Surfaces: Understanding and Implications from a First-Principles Study

Yunxuan Ding et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Review Chemistry, Multidisciplinary

Exploration and Investigation of Periodic Elements for Electrocatalytic Nitrogen Reduction

Shivaraj B. Patil et al.

SMALL (2020)

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Atomically-precise dopant-controlled single cluster catalysis for electrochemical nitrogen reduction

Chuanhao Yao et al.

NATURE COMMUNICATIONS (2020)

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Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer

Lesheng Li et al.

ACS CATALYSIS (2020)

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Computational Screening Single-Atom Catalysts Supported on g-CN for N2 Reduction: High Activity and Selectivity

Huan Niu et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2020)

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Article Chemistry, Multidisciplinary

FeMo3S4 for Efficient Nitrogen Reduction Reaction

Jing Wang et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2020)

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Article Chemistry, Physical

Fe3Cluster Anchored on the C2N Monolayer for Efficient Electrochemical Nitrogen Fixation

Bing Han et al.

CATALYSTS (2020)

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Highly Efficient Photo-/Electrocatalytic Reduction of Nitrogen into Ammonia by Dual -Metal Sites

Shiyan Wang et al.

ACS CENTRAL SCIENCE (2020)

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Article Nanoscience & Nanotechnology

Efficient Heteronuclear Diatom Electrocatalyst for Nitrogen Reduction Reaction: Pd-Nb Diatom Supported on Black Phosphorus

Zeyun Zhang et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Nanoscience & Nanotechnology

RuN2 Monolayer: A Highly Efficient Electrocatalyst for Oxygen Reduction Reaction

Jingjing Jia et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Chemistry, Physical

Competing Effects of pH, Cation Identity, H2O Saturation, and N2 Concentration on the Activity and Selectivity of Electrochemical Reduction of N2 to NH3 on Electrodeposited Cu at Ambient Conditions

Nishithan C. Kani et al.

ACS CATALYSIS (2020)

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Article Chemistry, Physical

Scalable synthesis of 2D hydrogen-substituted graphdiyne on Zn substrate for high-yield N2 fixation

Qi Yang et al.

NANO ENERGY (2020)

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Article Materials Science, Multidisciplinary

Transition metal-tetracyanoquinodimethane monolayers as single-atom catalysts for the electrocatalytic nitrogen reduction reaction

Yiran Ying et al.

MATERIALS ADVANCES (2020)

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Realizing a Not-Strong-Not-Weak Polarization Electric Field in Single-Atom Catalysts Sandwiched by Boron Nitride and Graphene Sheets for Efficient Nitrogen Fixation

Shaobin Tang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Multidisciplinary Sciences

Regulating kinetics and thermodynamics of electrochemical nitrogen reduction with metal single-atom catalysts in a pressurized electrolyser

Haiyuan Zou et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)

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In silico design of novel NRR electrocatalysts: cobalt-molybdenum alloys

Blanca Castellano-Varona et al.

CHEMICAL COMMUNICATIONS (2020)

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Article Chemistry, Physical

Single atom-doped arsenene as electrocatalyst for reducing nitrogen to ammonia: a DFT study

Ziwei Xu et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

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Vanadium oxynitrides as stable catalysts for electrochemical reduction of nitrogen to ammonia: the role of oxygen

Jaysree Pan et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

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Article Nanoscience & Nanotechnology

Density Functional Theory Study of Single Metal Atoms Embedded into MBene for Electrocatalytic Conversion of N2 to NH3

Mengkai Yao et al.

ACS APPLIED NANO MATERIALS (2020)

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Article Chemistry, Physical

FeMo sub-nanoclusters/single atoms for neutral ammonia electrosynthesis

Wei Liu et al.

NANO ENERGY (2020)

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Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen-Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction

Guokui Zheng et al.

ADVANCED THEORY AND SIMULATIONS (2020)

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Article Nanoscience & Nanotechnology

Computational Design of Two-Dimensional Boron-Containing Compounds as Efficient Metal-free Electrocatalysts toward Nitrogen Reduction Independent of Heteroatom Doping

Wei Nong et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Chemistry, Physical

Broken holey graphene oxide for electrocatalytic N2-to-NH3 fixation at ambient condition

Fei Wang et al.

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS (2020)

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Article Materials Science, Multidisciplinary

Can graphene with intrinsic defects electrocatalyze N2 to NH3 reduction?

Fei Wang et al.

DIAMOND AND RELATED MATERIALS (2020)

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Ruthenium single-atom catalysis for electrocatalytic nitrogen reduction unveiled by grand canonical density functional theory

Yujin Ji et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

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Optimization of photocarrier dynamics and activity in phosphorene with intrinsic defects for nitrogen fixation

Wei Pei et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

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Electrocatalytic dinitrogen reduction reaction on silicon carbide: a density functional theory study

Zhongyuan Guo et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

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A boron-decorated melon-based carbon nitride as a metal-free photocatalyst for N2fixation: a DFT study

Mei Zheng et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

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Nitrogen-free TMS4-centers in metal-organic frameworks for ammonia synthesis

Xingshuai Lv et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

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Structural evolution of CrN nanocube electrocatalysts during nitrogen reduction reaction

Zili Ma et al.

NANOSCALE (2020)

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Single yttrium sites on carbon-coated TiO2 for efficient electrocatalytic N2 reduction

Lianghao Yang et al.

CHEMICAL COMMUNICATIONS (2020)

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Highly efficient N2 fixation catalysts: transition-metal carbides M2C (MXenes)

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Theoretical screening of efficient single-atom catalysts for nitrogen fixation based on a defective BN monolayer

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Bimetallic Mo-Co nanoparticles anchored on nitrogen-doped carbon for enhanced electrochemical nitrogen fixation

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A triple atom catalyst with ultrahigh loading potential for nitrogen electrochemical reduction

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Promoting nitrogen electroreduction to ammonia with bismuth nanocrystals and potassium cations in water

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Visible light driven efficient metal free single atom catalyst supported on nanoporous carbon nitride for nitrogen fixation

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Electrochemical reduction of N2 to ammonia on Co single atom embedded N-doped porous carbon under ambient conditions

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Nitrogen electroreduction and hydrogen evolution on cubic molybdenum carbide: a density functional study

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Suppression of Hydrogen Evolution Reaction in Electrochemical N-2 Reduction Using Single-Atom Catalysts: A Computational Guideline

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A Review of Electrocatalytic Reduction of Dinitrogen to Ammonia under Ambient Conditions

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Fe-doped phosphorene for the nitrogen reduction reaction

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Metal-organic framework- derived nitrogen-doped highly disordered carbon for electrochemical ammonia synthesis using N2 and H2O in alkaline electrolytes

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Achieving a Record-High Yield Rate of 120.9 μgNH3 mgcat-1. h-1 for N2 Electrochemical Reduction over Ru Single-Atom Catalysts

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Mechanistic Insights into Electrochemical Nitrogen Reduction Reaction on Vanadium Nitride Nanoparticles

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Impact of H-termination on the nitrogen reduction reaction of molybdenum carbide as an electrochemical catalyst

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High-performance artificial nitrogen fixation at ambient conditions using a metal-free electrocatalyst

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Double-atom catalysts: transition metal dimer-anchored C2N monolayers as N2 fixation electrocatalysts

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Molybdenum Carbide Nanodots Enable Efficient Electrocatalytic Nitrogen Fixation under Ambient Conditions

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Theoretical Evaluation of Possible 2D Boron Monolayer in N-2 Electrochemical Conversion into Ammonia

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Metal-Free Single Atom Catalyst for N2 Fixation Driven by Visible Light

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Greening Ammonia toward the Solar Ammonia Refinery

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Boron-Doped Graphene for Electrocatalytic N-2 Reduction

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Breaking scaling relations to achieve low-temperature ammonia synthesis through LiH-mediated nitrogen transfer and hydrogenation

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Ammonia synthesis from N2 and H2O using a lithium cycling electrification strategy at atmospheric pressure

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Computational Study of MoN2 Monolayer as Electrochemical Catalysts for Nitrogen Reduction

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Computational Predictions of Catalytic Activity of Zincblende (110) Surfaces of Metal Nitrides for Electrochemical Ammonia Synthesis

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Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study

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Ammonia Electrosynthesis with High Selectivity under Ambient Conditions via a Li+ Incorporation Strategy

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

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Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

Tao Cheng et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

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Review Multidisciplinary Sciences

Combining theory and experiment in electrocatalysis: Insights into materials design

Zhi Wei Seh et al.

SCIENCE (2017)

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Computational Screening of Rutile Oxides for Electrochemical Ammonia Formation

Arni B. Hoskuldsson et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2017)

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Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study

Luis Miguel Azofra et al.

CHEMISTRY-A EUROPEAN JOURNAL (2017)

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Article Chemistry, Applied

Electrochemical synthesis of ammonia via Mars-van Krevelen mechanism on the (111) facets of group III-VII transition metal mononitrides

Younes Abghoui et al.

CATALYSIS TODAY (2017)

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Article Chemistry, Multidisciplinary

Au Sub-Nanoclusters on TiO2 toward Highly Efficient and Selective Electrocatalyst for N2 Conversion to NH3 at Ambient Conditions

Miao-Miao Shi et al.

ADVANCED MATERIALS (2017)

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Article Chemistry, Physical

Electroreduction of N2 to Ammonia at Ambient Conditions on Mononitrides of Zr, Nb, Cr, and V: A DFT Guide for Experiments

Younes Abghoui et al.

ACS CATALYSIS (2016)

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Promising prospects for 2D d(2)-d(4) M3C2 transition metal carbides (MXenes) in N-2 capture and conversion into ammonia

Luis Miguel Azofra et al.

ENERGY & ENVIRONMENTAL SCIENCE (2016)

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A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

G. Fisicaro et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

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Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT

Stefan Ringe et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Potential Dependence of Electrochemical Barriers from ab Initio Calculations

Karen Chant et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

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Conversion of Dinitrogen to Ammonia by FeN3-Embedded Graphene

Xiao-Fei Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

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Article Electrochemistry

Electrochemical Synthesis of Ammonia from Water and Nitrogen in Ethylenediamine under Ambient Temperature and Pressure

Kwiyong Kim et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2016)

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Article Chemistry, Physical

Electric Field Effects in Electrochemical CO2 Reduction

Leanne D. Chen et al.

ACS CATALYSIS (2016)

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The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations

Joseph H. Montoya et al.

CHEMSUSCHEM (2015)

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From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

Andrew J. Medford et al.

JOURNAL OF CATALYSIS (2015)

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Electrochemical Barriers Made Simple

Karen Chan et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

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Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design

Younes Abghoui et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

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Be2C Monolayer with Quasi-Planar Hexacoordinate Carbons: A Global Minimum Structure

Yafei Li et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

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Exploring the limits: A low-pressure, low-temperature Haber-Bosch process

Aleksandra Vojvodic et al.

CHEMICAL PHYSICS LETTERS (2014)

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Electro-reduction of nitrogen on molybdenum nitride: structure, energetics, and vibrational spectra from DFT

Ivana Matanovic et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

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DFT based study of transition metal nano-clusters for electrochemical NH3 production

J. G. Howalt et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

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A theoretical evaluation of possible transition metal electro-catalysts for N-2 reduction

Egill Skulason et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

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Polarizable continuum model

Benedetta Mennucci

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

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Reactivity Theory of Transition-Metal Surfaces: A Bronsted-Evans-Polanyi Linear Activation Energy-Free-Energy Analysis

Rutger A. van Santen et al.

CHEMICAL REVIEWS (2010)

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Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces

F. Abild-Pedersen et al.

PHYSICAL REVIEW LETTERS (2007)

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Canonical sampling through velocity rescaling

Giovanni Bussi et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

Egill Skulason et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

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A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman et al.

COMPUTATIONAL MATERIALS SCIENCE (2006)

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Origin of the overpotential for oxygen reduction at a fuel-cell cathode

JK Norskov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

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The Bronsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis

T Bligaard et al.

JOURNAL OF CATALYSIS (2004)

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Catalyst design by interpolation in the periodic table: Bimetallic ammonia synthesis catalysts

CJH Jacobsen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

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