High-Throughput Screening of Efficient Biatom Catalysts Based on Monolayer Carbon Nitride for the Nitric Oxide Reduction Reaction

Article Environmental Sciences

Two-dimensional transition metal phthalocyanine sheet as a promising electrocatalyst for nitric oxide reduction: a first principle study

Shiqiang Liu et al.

Summary: In this study, 2D Co-Pc sheets were identified as the best NOER catalysts through density functional theory computations, which can efficiently suppress competing HER, providing a new approach for electrochemical denitrification.

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2021)

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Article Chemistry, Multidisciplinary

Theoretical Insights into the Mechanism of Selective Nitrate-to-Ammonia Electroreduction on Single-Atom Catalysts

Huan Niu et al.

Summary: Selective nitrate-to-ammonia electrochemical conversion is an efficient pathway to solve nitrate pollution, and current research on single-atom catalysts demonstrates high efficiency and selectivity in NO3RR, paving the way for further development in this area.

ADVANCED FUNCTIONAL MATERIALS (2021)

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Article Chemistry, Multidisciplinary

Modeling Potential-Dependent Electrochemical Activation Barriers: Revisiting the Alkaline Hydrogen Evolution Reaction

Jiang Li et al.

Summary: Accurate theoretical simulation of electrochemical activation barriers is crucial for understanding electrocatalysis. By developing an analytical approach based on charge conservation and decoupled potential energy surfaces, we successfully simulated the Pt-catalyzed alkaline hydrogen evolution reaction with consideration of solvent thermal fluctuations, showing the significant impact of water-metal distances on charge transfer barriers.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (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 Nanoscience & Nanotechnology

Electrocatalytic Reduction of N2 Using Metal-Doped Borophene

Lu Xu et al.

Summary: The study investigates the use of a large class of metal atoms anchored onto borophene as single atom catalysts for ammonia synthesis, identifying four potential candidates with superior performance. Additionally, Mo@BM-beta(12) and Mn@BM-beta(12) demonstrated HER suppression, surpassing most current nitrogen reduction reaction electrocatalysts in terms of performance.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Chemistry, Physical

NO electrochemical reduction over Si-N4 embedded graphene: A DFT investigation

Nasibeh Saeidi et al.

Summary: The study investigates the catalytic cycles of NO reduction over Si-N(4)Gr electrocatalyst and finds that NO can be highly activated on this material, leading to the production of N-2 molecule or NH3. The electrocatalyst exhibits outstanding catalytic activity with a limiting potential of 0.56 eV under ambient conditions, providing new insights for designing efficient catalysts for electrochemical reduction of NO molecules.

APPLIED SURFACE SCIENCE (2021)

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Article Chemistry, Multidisciplinary

Transition-Metal Borides (MBenes) as New High-Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High-Throughput Approach

Yi Xiao et al.

Summary: In this study, density functional theory calculations were used to investigate the catalytic performance of transition metal borides in the nitric oxide reduction reaction. It was found that certain MBenes have high catalytic activity and selectivity, successfully converting NO to NH3.

SMALL (2021)

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Article Multidisciplinary Sciences

Selective electrochemical reduction of nitric oxide to hydroxylamine by atomically dispersed iron catalyst

Dong Hyun Kim et al.

Summary: The electrocatalytic conversion of nitrogen oxides into high-value chemicals is a promising strategy for mitigating the global nitrogen cycle imbalance. The use of iron-nitrogen-doped carbon as an efficient and durable electrocatalyst for selective reduction of nitric oxide to hydroxylamine is demonstrated in this study.

NATURE COMMUNICATIONS (2021)

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Article Nanoscience & Nanotechnology

Electrocatalytic Mechanism of N2 Reduction Reaction by Single-Atom Catalyst Rectangular TM-TCNQ Monolayers

Sheng-Yao Lv et al.

Summary: Through first-principles calculations, the catalytic properties and reaction mechanisms of 3d, 4d, and 5d transition metals as single-atom catalysts in 2D TM-rTCNQ monolayers for the N-2 reduction reaction were systematically investigated. Mo, Tc, and W were identified as promising SACs due to their high catalytic performance and structural stability. Strong charge transfer and orbital hybridization between the catalyst and N-2 molecules were found to enhance N-2 adsorption and activation.

ACS APPLIED MATERIALS & INTERFACES (2021)

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Article Chemistry, Multidisciplinary

A Feasible Strategy for Identifying Single-Atom Catalysts Toward Electrochemical NO-to-NH3 Conversion

Huan Niu et al.

Summary: By utilizing systematic first-principles calculations, a strategy for screening efficient single-atom catalysts (SACs) for NO-to-NH3 conversion is reported. Zr-C2N is selected as a stable NO-adsorbable NORR catalyst with high NH3 selectivity within this theoretical landscape. This work establishes a framework for screening SACs towards NO-to-NH3 conversion, which will contribute to the application of SACs for NORR and other electrochemical reactions.

SMALL (2021)

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Article Electrochemistry

NO Electroreduction by Transition Metal Dichalcogenides with Chalcogen Vacancies

Mamutjan Tursun et al.

Summary: This study systematically investigated the performance of a series of single-layer TMDs as electrocatalysts for NOER through first-principles calculations. Defective 1T'-MoS2 and 1T'-MoSe2 monolayers showed excellent activity for NOER and high selectivity for ammonia, while efficiently suppressing the competing hydrogen evolution reaction.

CHEMELECTROCHEM (2021)

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Article Multidisciplinary Sciences

Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer

Lin Ju et al.

Summary: This study presents a distinct design of ferroelectric catalysts for efficient and controllable electrochemical CO2 reduction, which promises to alleviate environmental pollution and energy crisis. By identifying six ferroelectric catalysts, the research demonstrates the effective control of CO2 reduction through polarization dependent activation, opening a new avenue for improving catalytic activity and selectivity.

NATURE COMMUNICATIONS (2021)

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Article Chemistry, Multidisciplinary

Tuning metal single atoms embedded in NxCy moieties toward high-performance electrocatalysis

Miran Ha et al.

Summary: This study focuses on the utilization of single atom catalysts in the hydrogen economy, exploring their structures, stability, and activity. Some transition metal single atoms combined with N2C2 templates show excellent electrocatalytic performance.

ENERGY & ENVIRONMENTAL SCIENCE (2021)

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Article Chemistry, Physical

First principles and machine learning based superior catalytic activities and selectivities for N2 reduction in MBenes, defective 2D materials and 2D π-conjugated polymer-supported single atom catalysts

Mohammad Zafari et al.

Summary: The production of ammonia through electrochemical processes faces challenges in catalytic activity and Faraday efficiency. By utilizing novel materials such as MBenes and defect-engineered 2D-materials, significant improvements have been made in catalyzing nitrogen reduction reactions and inhibiting hydrogen evolution reactions. This study introduces a new mechanism for nitrogen reduction reactions and presents efficient electrocatalysts for the process, overcoming previous drawbacks of 2D materials.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Efficient nitric oxide reduction to ammonia on a metal-free electrocatalyst

Qian Wu et al.

Summary: The study proposes a metal-free electrocatalyst, P atom doped single-layer C2N, for the direct electroreduction of NO to NH3 based on first-principles calculations. The microkinetic modeling analysis indicates that the turnover frequency of NO reduction to NH3 on the catalyst is as high as 8.9 x 10(5) per s per site at 400 K, demonstrating an ultra-fast reaction rate and offering a potential alternative avenue for ammonia synthesis.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Modulation of Cu and Rh single-atoms and nanoparticles for high-performance hydrogen evolution activity in acidic media

Siraj Sultan et al.

Summary: A new hybrid catalyst comprising Cu and Rh elements as bimetallic single atoms and nanoparticles on a N-doped graphene surface was reported for efficient hydrogen evolution reaction (HER) in acidic media. The catalyst showed a low overpotential, high current density, and maintained stable performance during a 500-hour continuous HER electrolysis test. Additionally, it exhibited high turnover frequency and mass activity, as well as a constant H-2 production rate with high faradaic efficiency.

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 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, Multidisciplinary

Single Vanadium Atoms Anchored on Graphitic Carbon Nitride as a High-Performance Catalyst for Non-oxidative Propane Dehydrogenation

Ningning Kong et al.

ACS NANO (2020)

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Article Chemistry, Multidisciplinary

Direct Electrochemical Ammonia Synthesis from Nitric Oxide

Jun Long et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Multidisciplinary

Efficient Ammonia Electrosynthesis from Nitrate on Strained Ruthenium Nanoclusters

Jie Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Chemistry, Multidisciplinary

Electrochemical reduction of carbon dioxide on precise number of Fe atoms anchored graphdiyne

Tianwei He et al.

JOURNAL OF CO2 UTILIZATION (2020)

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Article Chemistry, Physical

Electroreduction of Nitrates, Nitrites, and Gaseous Nitrogen Oxides: A Potential Source of Ammonia in Dinitrogen Reduction Studies

Jaecheol Choi et al.

ACS ENERGY LETTERS (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

Engineering Isolated Mn-N2C2 Atomic Interface Sites for Efficient Bifunctional Oxygen Reduction and Evolution Reaction

Huishan Shang et al.

NANO LETTERS (2020)

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Article Multidisciplinary Sciences

The impact of nitrogen oxides on electrochemical carbon dioxide reduction

Byung Hee Ko et al.

NATURE COMMUNICATIONS (2020)

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Article Chemistry, Multidisciplinary

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 Chemistry, Physical

Highly effective and selective molecular nanowire catalysts for hydrogen and ammonia synthesis

Qian Wu et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

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Article Chemistry, Multidisciplinary

Single-Boron Catalysts for Nitrogen Reduction Reaction

Chuangwei Liu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

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Article Chemistry, Multidisciplinary

Building Up a Picture of the Electrocatalytic Nitrogen Reduction Activity of Transition Metal Single-Atom Catalysts

Xin Liu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

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Article Chemistry, Physical

Strategies toward Selective Electrochemical Ammonia Synthesis

Aayush R. Singh et al.

ACS CATALYSIS (2019)

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Article Chemistry, Physical

Elucidating the Mechanism of Electrochemical N2 Reduction at the Ru(0001) Electrode

Ebrahim Tayyebi et al.

ACS CATALYSIS (2019)

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Article Chemistry, Physical

Li+-clipping for edge S-vacancy MoS2 quantum dots as an efficient bifunctional electrocatalyst enabling discharge growth of amorphous Li2O2 film

Zemin Sun et al.

NANO ENERGY (2019)

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Editorial Material Chemistry, Physical

Recent Developments in Nitrogen Reduction Catalysts: A Virtual Issue

Shelley D. Minteer et al.

ACS ENERGY LETTERS (2019)

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Article Chemistry, Physical

Single or Double: Which Is the Altar of Atomic Catalysts for Nitrogen Reduction Reaction?

Zhi Wen Chen et al.

SMALL METHODS (2019)

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Review Chemistry, Physical

Advances in Electrocatalytic N2 Reduction-Strategies to Tackle the Selectivity Challenge

Gao-Feng Chen et al.

SMALL METHODS (2019)

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Review Chemistry, Physical

Recent Progress on Electrocatalyst and Photocatalyst Design for Nitrogen Reduction

Mengqicio Li et al.

SMALL METHODS (2019)

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Review Chemistry, Physical

Challenges and prospects in the catalysis of electroreduction of nitrogen to ammonia

Bryan H. R. Suryanto et al.

NATURE CATALYSIS (2019)

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Article Chemistry, Multidisciplinary

An Amorphous Noble-Metal-Free Electrocatalyst that Enables Nitrogen Fixation under Ambient Conditions

Chade Lv et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

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Article Physics, Multidisciplinary

Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer

Chengxi Huang et al.

PHYSICAL REVIEW LETTERS (2018)

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Review Multidisciplinary Sciences

Beyond fossil fuel-driven nitrogen transformations

Jingguang G. Chen et al.

SCIENCE (2018)

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Article Chemistry, Physical

A Co-N-4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study

Zhongxu Wang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2018)

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Article Chemistry, Physical

Transition metal anchored C2N monolayers as efficient bifunctional electrocatalysts for hydrogen and oxygen evolution reactions

Xu Zhang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2018)

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Article Chemistry, Physical

Copper Dimer Supported on a C2N Layer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study

Jia Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

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Article Chemistry, Multidisciplinary

Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation

Fengyu Li et al.

NANOSCALE (2018)

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Article Chemistry, Physical

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

Xu Zhang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2018)

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Editorial Material Chemistry, Physical

Electrochemical Ammonia Synthesis-The Selectivity Challenge

Aayush R. Singh et al.

ACS CATALYSIS (2017)

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Article Chemistry, Multidisciplinary

Ferroelectricity, Antiferroelectricity, and Ultrathin 2D Electron/Hole Gas in Multifunctional Monolayer MXene

Anand Chandrasekaran et al.

NANO LETTERS (2017)

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Article Chemistry, Physical

Structure- and Coverage-Sensitive Mechanism of NO Reduction on Platinum Electrodes

Ioannis Katsounaros et al.

ACS CATALYSIS (2017)

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Article Chemistry, Physical

Design of Efficient Catalysts with Double Transition Metal Atoms on C2N Layer

Xiyu Li et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

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Article Multidisciplinary Sciences

Nitrogenated holey two-dimensional structures

Javeed Mahmood et al.

NATURE COMMUNICATIONS (2015)

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Article Chemistry, Physical

Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)

Carrie A. Farberow et al.

ACS CATALYSIS (2014)

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Article Chemistry, Multidisciplinary

Why (100) Terraces Break and Make Bonds: Oxidation of Dimethyl Ether on Platinum Single-Crystal Electrodes

Hongjiao Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

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Article Chemistry, Multidisciplinary

Ammonia synthesis using a stable electride as an electron donor and reversible hydrogen store

Masaaki Kitano et al.

NATURE CHEMISTRY (2012)

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Review Chemistry, Multidisciplinary

Reactions at surfaces: From atoms to complexity (Nobel lecture)

Gerhard Ertl

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)

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Review Multidisciplinary Sciences

Transformation of the nitrogen cycle: Recent trends, questions, and potential solutions

James N. Galloway et al.

SCIENCE (2008)

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Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

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Article Chemistry, Multidisciplinary

Pt-Cu core-shell and alloy nanoparticles for heterogeneous NOx, reduction: Anomalous stability and reactivity of a core-shell nanostructure

SH Zhou et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)

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Article Chemistry, Physical

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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High-Throughput Screening of Efficient Biatom Catalysts Based on Monolayer Carbon Nitride for the Nitric Oxide Reduction Reaction

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