Advancing the Electrochemistry of Gas-Involved Reactions through Theoretical Calculations and Simulations from Microscopic to Macroscopic

Article Materials Science, Multidisciplinary

MXene Quantum Dots/Copper Nanocomposites for Synergistically Enhanced N2 Electroreduction

Yonghua Cheng et al.

Summary: Researchers have designed a novel heterostructured MQDs/Cu as an efficient and durable NRR catalyst, which displayed synergistically enhanced NRR activity superior to pure MQDs and Cu, as well as most state-of-the-art NRR catalysts.

ENERGY & ENVIRONMENTAL MATERIALS (2023)

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Article Chemistry, Multidisciplinary

Interfacial Microextraction Boosting Nitrogen Feed for Efficient Ambient Ammonia Synthesis in Aqueous Electrolyte

Xiaowei Shen et al.

Summary: This study reports an N-2 microextractor (NME) that can extract N-2 from water and supply it to catalysts on electrodes. By enhancing the supply of N-2 in the NRR process, the NME achieves efficient electrocatalytic N-2 reduction, which is of great significance to the sustainable development of the Ammonia Economy.

ADVANCED FUNCTIONAL MATERIALS (2022)

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Article Chemistry, Multidisciplinary

Extreme Environmental Thermal Shock Induced Dislocation-Rich Pt Nanoparticles Boosting Hydrogen Evolution Reaction

Siliang Liu et al.

Summary: A non-equilibrium high-temperature thermal-shock method was utilized to induce rich dislocations in Pt nanocrystals, enhancing their catalytic performance. The extreme environmental conditions and ultrafast cooling rate allow for the kinetic freezing of dislocations induced during the crystallization process. This approach presents a novel way to optimize the crystal and electronic structures of nanomaterials for improved catalytic properties.

ADVANCED MATERIALS (2022)

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Article Chemistry, Multidisciplinary

Nanoconfinement Engineering over Hollow Multi-Shell Structured Copper towards Efficient Electrocatalytical C-C coupling

Chunxiao Liu et al.

Summary: The research found that Cu HoMSs structure has a high selectivity for C2+ products in CO2 electroreduction, and the C2+ Faradaic efficiency increases with the increase in shell numbers. Mechanistic studies show that superposition of Cu shells in HoMSs structure can increase the coverage of CO adsorbate, promoting carbon dimerization.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

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Article Chemistry, Physical

Metal-free BN quantum dots/graphitic C3N4 heterostructure for nitrogen reduction reaction

Qingqing Li et al.

Summary: Researchers have developed a metal-free BNQDs/C3N4 heterostructure catalyst with outstanding performance in N-2 reduction reaction, surpassing nearly all previously reported metal-free catalysts.

JOURNAL OF COLLOID AND INTERFACE SCIENCE (2022)

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Article Chemistry, Physical

Interfacial Water Enrichment and Reorientation on Pt/C Catalysts Induced by Metal Oxides Participation for Boosting the Hydrogen Evolution Reaction

Mingming Deng et al.

Summary: State-of-the-art hydrogen evolution reaction (HER) catalysts have been Pt- or Pt-based alloys, but their kinetics become worse under strong cathodic polarization. In this study, commercial Pt/C decorated with metal oxides (MOx-Pt/C) was used as model catalysts to improve the HER kinetics in alkaline conditions. The addition of metal oxides reduced the Tafel slope and overpotential, and multiscale simulations revealed the mechanisms behind the enhanced HER activity.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

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Article Chemistry, Multidisciplinary

The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes

Mariana C. O. Monteiro et al.

Summary: The presence of multivalent cations has been shown to affect CO2 electroreduction and competing hydrogen evolution reactions, with acidic cations favoring CO2RR at low overpotentials in acidic media. Cation acidity correlates with the activity and onset of the water reduction reaction, with weakly hydrated trivalent species exhibiting the highest activity. Among the nonacidic cations, Cs+, Ba2+, and Nd3+ show coordination to adsorbed CO2, enabling stabilization of the *CO2- intermediate and barrierless protonation to COOH and other reduction products.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

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Article Chemistry, Physical

Sulfur-deficient Bi2S3-x synergistically coupling Ti3C2Tx-MXene for boosting electrocatalytic N2 reduction

Yaojing Luo et al.

Summary: In this study, an efficient NRR catalyst was designed using defect and interface engineering. The catalyst exhibited enhanced NRR activity, surpassing other reported catalysts. Theoretical investigations revealed the synergistic effect of the catalyst's dual-active-center system in the NRR process.

NANO RESEARCH (2022)

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Review Chemistry, Multidisciplinary

Understanding Synthesis and Structural Variation of Nanomaterials Through In Situ/Operando XAS and SAXS

Lingzhe Fang et al.

Summary: Nanostructured materials have distinct properties from their bulk counterparts, and the nucleation/growth mechanism during synthesis and the changes in working state are summarized. In situ/operando XAS and SAXS provide high resolution for monitoring the evolution of nanomaterials.

SMALL (2022)

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Article Chemistry, Physical

Unveiling the Synergy of O-Vacancy and Heterostructure over MoO3-x/MXene for N2 Electroreduction to NH3

Ke Chu et al.

Summary: In this study, vacancy and heterostructure engineering were integrated to develop O-vacancy-rich MoO3-x anchored on Ti3C2Tx-MXene as a highly active and selective NRR electrocatalyst. Experimental results demonstrated exceptional NRR activity, increased NH3 yield, and Faradaic efficiency for the catalyst.

ADVANCED ENERGY MATERIALS (2022)

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Article Chemistry, Physical

Amorphization engineered VSe2-x nanosheets with abundant Se-vacancies for enhanced N2 electroreduction

Yaojing Luo et al.

Summary: In this study, the structural regulation of VSe2 through amorphization engineering led to the development of amorphous VSe2-x nanosheets with enriched Se-vacancies, resulting in significantly enhanced NRR activity. These amorphous VSe2-x nanosheets exhibited high NH3 yield and faradaic efficiency in NH3 synthesis, outperforming their crystalline counterparts.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

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Article Chemistry, Physical

Interface hydrophobic tunnel engineering: A general strategy to boost electrochemical conversion of N2 to NH3

Cheng Du et al.

Summary: A new strategy to enhance the selectivity and activity of nitrogen reduction reaction through self-assembled monolayer has been reported. The strategy inhibits the HER by impeding diffusion of water molecules and promoting adsorption of N2 molecules, thus improving the performance of NRR.

NANO ENERGY (2022)

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Article Chemistry, Multidisciplinary

Graphdiyne-Induced Iron Vacancy for Efficient Nitrogen Conversion

Yan Fang et al.

Summary: An iron vacancy-rich ferroferric oxide/graphdiyne heterostructure was designed and fabricated for high-efficiency electrocatalytic nitrogen fixation to ammonia. Experimental and theoretical results show promising electrocatalytic performances with high ammonia yield and Faradaic efficiency, as well as long-term stability in neutral electrolytes. The proposed cationic vacancy activation strategy has strong general guiding significance for the design of new efficient electrocatalysts.

ADVANCED SCIENCE (2022)

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Article Chemistry, Multidisciplinary

High-Efficiency N2 Electroreduction Enabled by Se-Vacancy-Rich WSe2-x in Water-in-Salt Electrolytes

Peng Shen et al.

Summary: Combining catalyst and electrolyte engineering, a high-efficiency electrocatalytic nitrogen reduction reaction (NRR) is achieved using a Se-vacancy-rich WSe2-x catalyst in water-in-salt electrolyte (WISE), which suppresses H2 evolution, improves N2 affinity, and enhances active site pi-back-donation ability for promoting both activity and selectivity of NRR. The WSe2-x in 12m LiClO4 exhibits excellent faradaic efficiency and NH3 yield, among the highest reported to date.

ACS NANO (2022)

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Article Chemistry, Multidisciplinary

PdFe Single-Atom Alloy Metallene for N2 Electroreduction

Xingchuan Li et al.

Summary: In this study, PdFe1 single-atom alloy is developed as an effective electrocatalyst for nitrogen reduction reaction (NRR). Mechanistic investigations reveal that Pd-coordinated Fe single atoms serve as active centers, enabling efficient N-2 activation and exhibiting high selectivity and stability for the NRR.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

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Review Chemistry, Multidisciplinary

How computations accelerate electrocatalyst discovery

Chongyi Ling et al.

Summary: This review introduces and discusses how computations accelerate the discovery of electrocatalysts, providing insights and guidelines. By using typical examples, the advances in theoretical investigations for identifying active sites, understanding reaction mechanisms, and activity origin are summarized. The design principles and screening strategies for superior electrocatalysts are highlighted, and future perspectives in this field are outlined.

CHEM (2022)

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Article Chemistry, Physical

Ultra-efficient N2 electroreduction achieved over a rhodium single-atom catalyst (Rh1/MnO2) in water-in-salt electrolyte

Peng Shen et al.

Summary: This study reports a highly efficient nitrogen reduction reaction (NRR) catalysis system using a Rh single-atom catalyst in water-in-salt electrolytes, showing superior NH3 yield and Faradaic efficiency, representing one of the best NRR performances on record.

APPLIED CATALYSIS B-ENVIRONMENTAL (2022)

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Article Chemistry, Physical

Active Surface Structure of SnO2 Catalysts for CO2 Reduction Revealed by Ab Initio Simulations

Clara Salvini et al.

Summary: Using ab initio density functional theory calculations, it was found that the selectivity and reactivity of SnO2 surfaces towards CO2RR can be changed by varying the surface stoichiometry. The SnO2(110) surface is not catalytically active but can be reduced under an applied external bias, leading to the exposure of metal tin layers responsible for formic acid selectivity.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

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Article Engineering, Environmental

Distorted spinel ferrite heterostructure triggered by alkaline earth metal substitution facilitates nitrogen localization and electrocatalytic reduction to ammonia

Yuzhuo Jiang et al.

Summary: In this study, a distorted spinel ferrite heterostructure was designed to achieve efficient electrocatalytic nitrogen reduction reaction (NRR). By optimizing the structural/electronic configurations, the activity and selectivity of NRR were greatly enhanced, leading to outstanding NRR performance.

CHEMICAL ENGINEERING JOURNAL (2022)

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Article Chemistry, Physical

Design principles of hydrogen-evolution-suppressing single-atom catalysts for aqueous electrosynthesis

Pengfei Wang et al.

Summary: Electrosynthesis of fuels and value-added chemicals is a promising alternative to traditional chemical industries. Water, as an environmentally friendly solvent, has been encouraged for its use in synthetic chemistry. However, the presence of water in electrosynthesis leads to an unfavorable side reaction called the hydrogen evolution reaction (HER), which reduces the faradaic efficiency. Single-atom catalysts (SACs) have recently emerged as promising catalysts that can enhance selectivity and regulate reaction pathways.

CHEM CATALYSIS (2022)

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Article Chemistry, Multidisciplinary

Solvent-mediated outer-sphere CO2 electro-reduction mechanism over the Ag111 surface

Vivek Sinha et al.

Summary: This study investigates the electrocatalytic CO2 reduction reaction (CO2RR) on a silver surface as a representative low-cost model cathode under high cathodic bias, and demonstrates the important role of the electrical double layer (EDL) in catalytic activity and selectivity. By using multiscale modeling, the researchers find that the presence of the EDL hinders the diffusion of CO2 towards the cathode surface, and propose a pathway for CO2 reduction directly over the EDL based on ab initio molecular dynamics simulations. These findings are of significance for the design of more efficient and low-cost CO2RR electrodes.

CHEMICAL SCIENCE (2022)

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Article Chemistry, Applied

Electric-field promoted C-C coupling over Cu nanoneedles for CO2 electroreduction to C2 products

HuangJingWei Li et al.

Summary: This study reveals that the local electric field promotes the C-C coupling reaction and enhances CO2 electroreduction to C-2 products. By preparing Cu catalysts with different curvatures, it was demonstrated that high-curvature nanoneedles induce a large local electric field, thus promoting C-C coupling. This work provides an effective strategy for enhancing the production of multi-carbon products during CO2RR.

CHINESE JOURNAL OF CATALYSIS (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, Physical

Electric-field-driven electrochemical CO2 reduction of sharpened Sn/Cu catalysts

Wan Jae Dong et al.

Summary: Experimental study in this research found that Sn/Cu catalysts with cone shape exhibited better performance compared to foil and rod structures, confirming that sharpening of noble metal catalysts can enhance CO2 electrochemical reduction efficiency. Local electric field induced by sharp tips plays a significant role in improving CO efficiency and lowering the onset potential of CO2 reduction reaction.

APPLIED SURFACE SCIENCE (2021)

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Article Chemistry, Physical

Single, double, and triple transition metal atoms embedded in defective V3C2O2 for nitrogen reduction reaction: A DFT study

Jin Wan et al.

Summary: The study focused on electronically modifying the d-band structure of MXenes-based SACs for higher catalytic performance towards nitrogen reduction reactions. By embedding multiple transition metal atoms in defective V3C2O2, the competitive hydrogen evolution reaction was effectively inhibited.

APPLIED SURFACE SCIENCE (2021)

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Article Chemistry, Physical

CO2 activation at Au(110)-water interfaces: An ab initio molecular dynamics study

Xueping Qin et al.

Summary: The study investigates CO2 activation at the Au-water interfaces by introducing K+ cations, constructing an electrochemical environment for exploring CO2 adsorption/desorption reactions from the atomic level, and reveals that CO2 adsorption is activated by the first-electron transfer.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Multidisciplinary

Biochar Nanocomposite Derived from Watermelon Peels for Electrocatalytic Hydrogen Production

Zhou Yang et al.

Summary: The carbon-based nanocomposite CCW-x derived from watermelon peels and CoCl2 shows good electrocatalytic performance in both oxygen evolution reaction and hydrogen evolution reaction, with lower overpotential and higher Tafel slope. Assembling a water-splitting electrocatalyst with nickel foam loaded with CCW-700 as the anode and cathode in 1 M KOH results in low water-splitting voltage.

ACS OMEGA (2021)

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Article Chemistry, Physical

Predicting New MXene-like Two-Dimensional Materials Pb2CO2 and Sn2CO2 as Potential Hydrogen Evolution Reaction Catalysts

Xiaomin Nie et al.

Summary: In this study, a new class of MXene-like materials M2CT2 (M = Sn and Pb) has been designed by first-principles calculations, with Sn2CO2 showing high thermal stability and semiconductor characteristics, making it a promising candidate for hydrogen evolution reaction (HER) electrocatalysts. The calculated Gibbs free-energy change for hydrogen adsorption on Sn2CO2 is comparable to Pt, indicating its potential application as an efficient HER catalyst.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

Electrochemical CO2 Reduction Reaction on 3d Transition Metal Single-Atom Catalysts Supported on Graphdiyne: A DFT Study

Tianfu Liu et al.

Summary: In this study, the effect of sp-hybridization on graphdiyne was investigated using density functional theoretical (DFT) calculations for the CO2RR reactivity of Mn, Fe, Co, Ni, Cu, and Zn SACs supported on graphdiyne (M-graphdiyne). Co-graphdiyne exhibits a high activity and selectivity for CH3OH product, with remarkably low free energy barrier of 0.31 eV, superior to SACs supported on graphene with sp(2)-hybridization. The d-band center and atomic number of the metal atom, and the charge redistribution on sp-hybridization exert significant influence to the energy of intermediates, which are key to understanding the activity and selectivity of SACs in CO2RR.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

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Article Chemistry, Physical

Density functional theory study of nitrogen-doped graphene as a high-performance electrocatalyst for CO2RR

Anmin Liu et al.

Summary: Metal-free catalysts, such as nitrogen-doped graphene, are of interest in enhancing CO2 utilization for mitigating global warming. Through DFT computations, it was found that site 43 of binary-N-doped graphene exhibited high CO2RR activity and stable adsorption of reactants. The catalysis process showed low free energy barriers and promoted the potential-limiting step, providing insights for the design of efficient CO2RR catalysts.

APPLIED SURFACE SCIENCE (2021)

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Article Chemistry, Multidisciplinary

Surface Hydrides on Fe2P Electrocatalyst Reduce CO2 at Low Overpotential: Steering Selectivity to Ethylene Glycol

Karin U. D. Calvinho et al.

Summary: The development of efficient electrocatalysts for the CO2 reduction reaction to produce multicarbon products has been limited by high overpotentials and poor selectivity. By introducing iron phosphide as a catalyst, carbon product selectivity can be tuned by increasing negative bias.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

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Article Chemistry, Multidisciplinary

Enhanced Cuprophilic Interactions in Crystalline Catalysts Facilitate the Highly Selective Electroreduction of CO2 to CH4

Lei Zhang et al.

Summary: Cu(I)-based catalysts are essential for the electrocatalytic CO2 reduction, and in this study, two stable copper(I)-based catalysts with inherent cuprophilic interactions were synthesized for highly selective CO2-to-CH4 conversion. The substitution of sulfate radicals with hydroxyl radicals led to a dynamic crystal structure transition, enhancing the cuprophilic interactions inside the catalyst structure. The enhanced cuprophilic interactions in NNU-33(H) showed outstanding CH4 selectivity, representing the best crystalline catalyst for electrocatalytic CO2-to-CH4 conversion.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

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Review Chemistry, Multidisciplinary

An Investigation of Active Sites for electrochemical CO2 Reduction Reactions: From In Situ Characterization to Rational Design

Yuqin Zou et al.

Summary: The electrochemical carbon dioxide reduction reaction is a promising method to convert greenhouse gases into useful fuels and chemicals, but it faces challenges such as low selectivity, high overpotential, and low reaction rate. Identifying active sites in this reaction is crucial for improving catalyst selectivity and stability. This review discusses in situ characterization of active sites, proposed reaction pathways, and real active sites for different types of electrocatalysts in the CO2RR, offering insights for further scientific development and practical applications.

ADVANCED SCIENCE (2021)

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Review Chemistry, Physical

Operando XAS/SAXS: Guiding Design of Single-Atom and Subnanocluster Catalysts

Lingzhe Fang et al.

Summary: Single-atom and subnanocluster catalysts (SSCs) are cost-effective materials with high catalytic activity and efficiency, but restructuring during reactions is a challenge. In situ XAS/SAXS techniques are crucial in studying catalyst active sites and guiding optimal design.

SMALL METHODS (2021)

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Review Chemistry, Inorganic & Nuclear

In situ/operando vibrational spectroscopy for the investigation of advanced nanostructured electrocatalysts

Zhenzhu Xu et al.

Summary: Electrochemical energy conversion through electrocatalysis offers promising solutions to global energy crisis and environmental issues. Understanding the mechanism and structure-activity relationship of key electrocatalytic processes is crucial for designing efficient electrocatalysts. Vibrational spectroscopic methods, such as Raman and FTIR-based techniques, are powerful tools for monitoring surface transformations and reaction intermediates in electrocatalytic processes, attracting attention for future research in this field.

COORDINATION CHEMISTRY REVIEWS (2021)

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Article Chemistry, Multidisciplinary

Synergistic Enhancement of Electrocatalytic Nitrogen Reduction Over Boron Nitride Quantum Dots Decorated Nb2CTx-MXene

Ke Chu et al.

Summary: A novel hexagonal BN quantum dots (BNQDs) decorated Nb2CTx-MXene (BNQDs@Nb2CTx) has been explored as an efficient NRR catalyst, which shows optimum NRR activity, high Faradaic efficiency, and excellent stability, outperforming most of the state-of-the-art NRR catalysts. The synergistic interplay of BNQDs and Nb2CTx creates unique interfacial B sites serving as NRR catalytic centers, enhancing N-2 activation and impeding H-2 evolution.

SMALL (2021)

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Article Multidisciplinary Sciences

WS2 moire superlattices derived from mechanical flexibility for hydrogen evolution reaction

Lingbin Xie et al.

Summary: The study demonstrates an effective synthetic strategy to fabricate moire superlattices (MSLs) based on the mechanical flexibility of WS2 nanobelts, which exhibit emergent properties and enhanced catalytic activity for hydrogen evolution reaction when applied to 'twistronics'. The findings suggest exciting opportunities for designing advanced WS2 catalysts through moire superlattice engineering.

NATURE COMMUNICATIONS (2021)

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Article Multidisciplinary Sciences

Salting-out effect promoting highly efficient ambient ammonia synthesis

Mengfan Wang et al.

Summary: The electroreduction of nitrogen to ammonia offers a promising alternative to the energy-intensive Haber-Bosch process but suffers from low activity and selectivity. Here, authors demonstrate that triggering a salting-out effect in a highly concentrated electrolyte can achieve highly efficient ammonia synthesis.

NATURE COMMUNICATIONS (2021)

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Review Chemistry, Physical

In Situ Characterization for Boosting Electrocatalytic Carbon Dioxide Reduction

Xueying Cao et al.

Summary: The electrocatalytic reduction of carbon dioxide into organic fuels and feedstocks is essential for implementing the sustainable carbon cycle. Rational design of advanced electrocatalysts and a deep understanding of reaction mechanisms are crucial for complex reactions. In situ and operando techniques with real-time monitoring provide insight into the dynamic evolution of electrocatalysts' structures.

SMALL METHODS (2021)

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Review Chemistry, Multidisciplinary

Two-dimensional materials for electrochemical CO2 reduction: materials, in situ/operando characterizations, and perspective

Zuolong Chen et al.

Summary: Electrochemical CO2 reduction is an efficient approach to achieve eco-friendly energy generation and environmental sustainability, with 2D materials as promising catalyst candidates. Understanding the fundamental reaction mechanisms in CO2 ECR is crucial, requiring advanced in situ and operando characterizations.

NANOSCALE (2021)

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Review Chemistry, Physical

In Situ Electrocatalytic Infrared Spectroscopy for Dynamic Reactions

Hengjie Liu et al.

Summary: Electrocatalysis reactions are promising ways to solve severe energy and environmental problems, but the limited understanding of the dynamic process hinders rational design of electrocatalysts. In situ electrochemical infrared spectroscopy (in situ EIRS) is a powerful tool to gain deep insights into dynamic electrocatalytic reactions at the molecular level, showing broad prospects in the study of electrocatalytic dynamic processes.

JOURNAL OF PHYSICAL CHEMISTRY C (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, Multidisciplinary

Cation- and pH-Dependent Hydrogen Evolution and Oxidation Reaction Kinetics

Botao Huang et al.

Summary: This study investigated the role of structure-making/breaking cations in the electrolyte as spectator cations in hydrogen evolution and oxidation reactions. It was found that the kinetics of these reactions can be significantly altered by these cations, highlighting the potential to control reaction rates by tuning interfacial structures of cation and solvents.

JACS AU (2021)

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Article Chemistry, Multidisciplinary

CoS2 needle arrays induced a local pseudo-acidic environment for alkaline hydrogen evolution

Guozhu Chen et al.

Summary: This study developed a unique CoS2 needle array (NAs@C) catalyst, which enhances the efficiency of alkaline electrocatalytic hydrogen evolution reaction (HER) by generating strong local electric fields (LEF). Compared to disordered needle structures, the NAs@C catalyst exhibited lower HER overpotential and a greater Tafel slope.

NANOSCALE (2021)

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Article Chemistry, Physical

Constructing an electron-rich interface over an Sb/Nb2CTx-MXene heterojunction for enhanced electrocatalytic nitrogen reduction

Xingchuan Li et al.

Summary: In this study, a highly efficient NRR catalyst Sb/Nb2CTx was reported, achieving high NH3 yield and selectivity. Density functional theory calculations revealed the mechanism behind the excellent performance of this catalyst.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Multidisciplinary

Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics

Jia-Bo Le et al.

Summary: This study utilized advanced computational methods to simulate and analyze the electric double layers (EDL) of the electrified Pt(1 1 1)-H-ad/water interface, obtaining results that agree with experiments and providing a solid basis for understanding electrochemical processes.

JACS AU (2021)

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Review Chemistry, Multidisciplinary

Emerging dynamic structure of electrocatalysts unveiled by in situ X-ray diffraction/absorption spectroscopy

Yanping Zhu et al.

Summary: Recent research on electrochemical OER and CO2RR has shifted from optimizing catalyst materials to elucidating the true active sites of catalysts and understanding the mechanisms behind complex reactions; in situ/operando characterization techniques have played a crucial role in achieving this goal.

ENERGY & ENVIRONMENTAL SCIENCE (2021)

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Article Chemistry, Multidisciplinary

Proton selective adsorption on Pt-Ni nano-thorn array electrodes for superior hydrogen evolution activity

Adeela Nairan et al.

Summary: By developing a unique nano-thorn-like Pt-Ni nanowire electrode as a superior HER catalyst, a local pseudo-acidic environment near the cathode surface in an alkaline electrolyzer is enabled, leading to an extremely high HER performance towards real applications. This innovative catalyst shows significantly better performance than the state-of-the-art Pt-based catalysts in an alkaline medium at large current densities.

ENERGY & ENVIRONMENTAL SCIENCE (2021)

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Article Nanoscience & Nanotechnology

Atomic-Scale Intercalation of Graphene Layers into MoSe2 Nanoflower Sheets as a Highly Efficient Catalyst for Hydrogen Evolution Reaction

Dezhi Xiao et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Nanoscience & Nanotechnology

Two-dimensional (2D)/2D Interface Engineering of a MoS2/C3N4 Heterostructure for Promoted Electrocatalytic Nitrogen Fixation

Ke Chu et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

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Article Chemistry, Multidisciplinary

Se-Rich MoSe2 Nanosheets and Their Superior Electrocatalytic Performance for Hydrogen Evolution Reaction

Ik Seon Kwon et al.

ACS NANO (2020)

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Article Chemistry, Multidisciplinary

Transition Metal Nitrides as Promising Catalyst Supports for Tuning CO/H2 Syngas Production from Electrochemical CO2 Reduction

Yumeng Liu et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (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 Chemistry, Physical

In Situ/Operando Studies for Designing Next-Generation Electrocatalysts

Yanping Zhu et al.

ACS ENERGY LETTERS (2020)

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Article Multidisciplinary Sciences

Accelerated discovery of CO2 electrocatalysts using active machine learning

Miao Zhong et al.

NATURE (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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Review Chemistry, Multidisciplinary

Active Site Engineering in Porous Electrocatalysts

Hui Chen et al.

ADVANCED MATERIALS (2020)

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Article Chemistry, Multidisciplinary

An Artificial Electrode/Electrolyte Interface for CO2Electroreduction by Cation Surfactant Self-Assembly

Yang Zhong et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Physical

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, Physical

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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Review Chemistry, Multidisciplinary

Transition-Metal Phosphides: Activity Origin, Energy-Related Electrocatalysis Applications, and Synthetic Strategies

Zonghua Pu et al.

ADVANCED FUNCTIONAL MATERIALS (2020)

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Article Chemistry, Multidisciplinary

A Surface-Strained and Geometry-Tailored Nanoreactor that Promotes Ammonia Electrosynthesis

Panpan Li et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

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Article Chemistry, Physical

CO2 thermoreduction to methanol on the MoS2 supported single Co atom catalyst: A DFT study

Zhansheng Lu et al.

APPLIED SURFACE SCIENCE (2020)

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Article Engineering, Environmental

Defect-rich engineering and F dopant Co-modulated NiO hollow dendritic skeleton as a self-supported electrode for high-current density hydrogen evolution reaction

Fan Zhang et al.

CHEMICAL ENGINEERING JOURNAL (2020)

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Article Chemistry, Physical

Computational screening of homo and hetero transition metal dimer catalysts for reduction of CO2 to C2 products with high activity and low limiting potential

Dachang Chen et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

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Article Chemistry, Physical

In situX-ray diffraction and X-ray absorption spectroscopy of electrocatalysts for energy conversion reactions

Chia-Jui Chang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

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Article Chemistry, Multidisciplinary

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

Zuju Ma et al.

NANOSCALE (2020)

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Article Chemistry, Physical

Activating VS2basal planes for enhanced NRR electrocatalysis: the synergistic role of S-vacancies and B dopants

Qingqing Li et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

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Article Chemistry, Multidisciplinary

A DFT screening of single transition atoms supported on MoS2 as highly efficient electrocatalysts for the nitrogen reduction reaction

Xingwu Zhai et al.

NANOSCALE (2020)

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Article Chemistry, Multidisciplinary

Single-atom transition metals supported on black phosphorene for electrochemical nitrogen reduction

Kang Liu et al.

NANOSCALE (2020)

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Article Chemistry, Multidisciplinary

Two-dimensional π-conjugated metal-organic nanosheets as single-atom catalysts for the hydrogen evolution reaction

Yujin Ji et al.

NANOSCALE (2019)

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Article Chemistry, Physical

Rational design of three-phase interfaces for electrocatalysis

Yuqing Wang et al.

NANO RESEARCH (2019)

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Review Chemistry, Multidisciplinary

General Review on the Components and Parameters of Photoelectrochemical System for CO2 Reduction with in Situ Analysis

Amol U. Pawar et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2019)

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Understanding the Roadmap for Electrochemical Reduction of CO2 to Multi-Carbon Oxygenates and Hydrocarbons on Copper-Based Catalysts

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Molecular electrocatalysts can mediate fast, selective CO2 reduction in a flow cell

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A Water-Soluble Cu Complex as Molecular Catalyst for Electrocatalytic CO2 Reduction on Graphene-Based Electrodes

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Orbital Interactions in Bi-Sn Bimetallic Electrocatalysts for Highly Selective Electrochemical CO2 Reduction toward Formate Production

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