More electrons on Fe and FeN2 promote nitrogen fixation efficiency

Jin Feng, Xinlu Wang, Wenxing Xu, Xiaorui Xu and Dapeng Zhang

New J. Chem., 2024, 48, 16948
DOI: 10.1039/D4NJ02701A

Using ternary steric hindrance synergy of a defective MoS2 monolayer to manipulate the electrocatalytic mechanism toward nitric oxide reduction: a first-principles and machine learning study

Lei Yang, Jiake Fan and Weihua Zhu

J. Mater. Chem. A, 2023, 11, 7159
DOI: 10.1039/D3TA00211J

Electronic delocalization engineering of bismuth-based materials for catalytic electrochemical CO2and N2conversion

Ming Peng, Junfeng Zhang, Jianwei Ren and Yongwen Tan

J. Mater. Chem. A, 2024, 12, 20638
DOI: 10.1039/D4TA02863E

Lewis acid sites and flexible active centers synergistically boost efficient electrochemical ammonia synthesis

Li-Bo Chen, Tong-Hui Wang, Xing-You Lang and Qing Jiang

J. Mater. Chem. A, 2024, 12, 30476
DOI: 10.1039/D4TA04884A

Advances in simulating dilute alloy nanoparticles for catalysis

John N. El Berch, Maya Salem and Giannis Mpourmpakis

Nanoscale, 2025, 17, 1936
DOI: 10.1039/D4NR03761H

Screening copper-based single-atom alloy catalysts for electrochemical nitrogen reduction

Hengzhi Liu and Yang-Gang Wang

Phys. Chem. Chem. Phys., 2026, 28, 323
DOI: 10.1039/D5CP03528G

Understanding the spin effects of single-atom alloys on the electrocatalytic nitrogen reduction reaction

Yiming Ren, Peiyao Bai, Shilin Wei and Lang Xu

J. Mater. Chem. A, 2026, 14, 10599
DOI: 10.1039/D5TA09095D

Identifying non-proton-coupled electron transfer as a potential limiting step for the electrosynthesis of ammonia

Lei Yang, Jiake Fan and Weihua Zhu

J. Mater. Chem. A, 2024, 12, 23743
DOI: 10.1039/D4TA03851G

Accelerating the development of electrocatalysts for electrochemical nitrogen fixation through theoretical and computational approaches

Shuyue Wang, Chao Qian and Shaodong Zhou

Mater. Chem. Front., 2023, 7, 4259
DOI: 10.1039/D3QM00267E

Promoting electrocatalytic nitrogen reduction by introducing low-spin sites in ferromagnetic single-atom alloys

Yiming Ren, Peiyao Bai, Hongguang Wang, Shilin Wei and Lang Xu

J. Mater. Chem. A, 2024, 12, 23425
DOI: 10.1039/D4TA04094E

A molecular view of single-atom catalysis toward carbon dioxide conversion

Xin Shang, Xiaofeng Yang, Guodong Liu, Tianyu Zhang and Xiong Su

Chem. Sci., 2024, 15, 4631
DOI: 10.1039/D3SC06863C

Breaking linear scaling relationships in NRR with hydrogen bonding in confined space: A case study of g-C3N4 covered Ru(001) system

Panpan Wang, Abdul Munam Khan, Chunxiang Zhao, Zhili Zhu, Chong Li, Fei Wang, Chunyao Niu and Yu Jia

Surfaces and Interfaces, 2024, 47, 104219
DOI: 10.1016/j.surfin.2024.104219

Key Ingredients for the Modeling of Single‐Atom Electrocatalysts

Giovanni Di Liberto and Gianfranco Pacchioni

ChemElectroChem, 2024, 11
DOI: 10.1002/celc.202400476

Recent progress on catalyst design of nitrogen reduction reaction by density functional theory

Tian-Yi Dai, Chun-Cheng Yang and Qing Jiang

Sci. China Mater., 2024, 67, 1101
DOI: 10.1007/s40843-023-2847-1

High Throughput Screening and Effective Optimization Strategy of WO3-Supported Single-Atom Catalysts for Electrocatalytic Nitrogen Reduction Reaction

Wen Gan, Xiaofang Zhang, Qineng Xia, Zhijiao Ji, Yunpeng Xue, Chufu Li, Ming Xu and Guangli He

J. Phys. Chem. C, 2024, 128, 15949
DOI: 10.1021/acs.jpcc.4c04179

Accelerating design of phthalocyanine-based catalysts for electrocatalytic reduction of nitric oxide: A DFT and machine learning study

Lixin Ye, Jiake Fan, Lei Yang, Mengyun Mei, Zijian Sun, Hui Li and Weihua Zhu

Computational and Theoretical Chemistry, 2025, 1248, 115215
DOI: 10.1016/j.comptc.2025.115215

Theoretical design toward highly efficient single-atom catalysts for nitrogen reduction by regulating the “acceptance-donation” mechanism

Yaqin Zhang, Ninggui Ma, Yuhang Wang, Bochun Liang and Jun Fan

Applied Surface Science, 2023, 623, 156827
DOI: 10.1016/j.apsusc.2023.156827

Breaking the Volcano-Shaped Relationship for Highly Efficient Electrocatalytic Nitrogen Reduction: A Computational Guideline

Denglei Gao, Ding Yi, Chao Sun, Yongan Yang and Xi Wang

ACS Appl. Mater. Interfaces, 2022, 14, 52806
DOI: 10.1021/acsami.2c14134

Scalable ammonia synthesis on the modified crystal structure of Cu3PS4 electrocatalyst

Mokyeon Cho, HyungKuk Ju, Sooan Bae, Sungyool Bong and Jaeyoung Lee

Electrochimica Acta, 2024, 507, 145166
DOI: 10.1016/j.electacta.2024.145166

Single-Atom Catalysts on GaN Nanowires: A Computational Discovery for Efficient Electrochemical Nitrogen Fixation

Ling Ren, Zehui Fang, Guoning Feng, Yujie Sun, Xin Chen, Rongjian Sa, Qiaohong Li and Ma Zuju

Langmuir, 2025, 41, 26983
DOI: 10.1021/acs.langmuir.5c04015

Atomic-Precision Engineering of Single-Atom Alloy Materials for Green Catalysis and Energy Conversion

Shunwu Wang, Xinfeng Guo, Ziheng Zhou, Haoliang Cheng and Ligang Wang

ACS Materials Lett., 2025, 7, 1654
DOI: 10.1021/acsmaterialslett.5c00242

Atomic Charge Schemes Comparison for Fe Single Atom in Graphitic Carbon: Insights from Quantum Simulations and Machine Learning

Zhiyu Wang, Jirui Jin and Mingjie Liu

J. Phys. Chem. C, 2023, 127, 17345
DOI: 10.1021/acs.jpcc.3c02475

Rational Strategies for Preparing Highly Efficient Tin‐, Bismuth‐ or Indium‐Based Electrocatalysts for Electrochemical CO2 Reduction to Formic acid/Formate

Ziyuan Yang, Yuxia Jin, Zhongbao Feng, Peng Luo, Changrui Feng, Yifan Zhou, Xiaowei An, Xiaogang Hao, Abuliti Abudula and Guoqing Guan

ChemSusChem, 2025, 18
DOI: 10.1002/cssc.202401181

2D nanomaterials for photocatalytic and electrocatalytic water splitting: Transforming hydrogen production for sustainable energy

Priyanka Mahajan and Virat Khanna

International Journal of Hydrogen Energy, 2025, 145, 942
DOI: 10.1016/j.ijhydene.2025.06.079

Descriptor-guided unlocking of efficient nitrate-to-ammonia electroreduction on copper-based single-atom alloys

Denglei Gao, Dayi Guo, Zunlong Hu, Xiaofei Zhang, Huanrong Liu, Linjie Wang, Bowen Liu, Xiuying Zhang, Jiahao Liu, Wei Wang and Zhongjing Lu

Journal of Hazardous Materials, 2026, 507, 141852
DOI: 10.1016/j.jhazmat.2026.141852

Site-engineered NiMoP electrocatalyst for boosting nitrogen reduction through optimal intermediate adsorption on the surface

Xuejing Yang, Cheng Liu, Wubin Wan, Yaru Pei, Xingxing Zhu, Jian Li, Haiming Huang, Qingfeng Ding, Min Wang and Qing Jiang

International Journal of Hydrogen Energy, 2026, 202, 153112
DOI: 10.1016/j.ijhydene.2025.153112

Structural Design of π–d Conjugated TMxB3N3S6 (x=2, 3) Monolayer Toward Electrocatalytic Ammonia Synthesis

Yongxiu Sun, Wenwu Shi, Aijian Huang, Mengxuan Sun, Renyong Tu, Zhijie Li and Zhiguo Wang

ChemSusChem, 2024, 17
DOI: 10.1002/cssc.202301021

Active MoS2-based electrode for green ammonia synthesis

Xin Liu, Lei Yang, Tao Wei, Shanping Liu and Beibei Xiao

Chinese Journal of Chemical Engineering, 2024, 65, 268
DOI: 10.1016/j.cjche.2023.06.027

Coordination environment manipulation of single atom catalysts: Regulation strategies, characterization techniques and applications

Wentao Zhang, Yue Zhao, Wenguang Huang, Tianyin Huang and Bingdang Wu

Coordination Chemistry Reviews, 2024, 515, 215952
DOI: 10.1016/j.ccr.2024.215952

Advances in metal–organic framework-based electrocatalysts for electrooxidation reactions

KunPeng Yang, Yuanjun Liu, Yingxin Wang, Yuxuan Jiang, Guoxing Zhu, Ran Wang and Huan Pang

Catal, 2025, 1
DOI: 10.1007/s44422-025-00006-6

Modeling Single‐Atom Catalysis

Giovanni Di Liberto and Gianfranco Pacchioni

Advanced Materials, 2023, 35
DOI: 10.1002/adma.202307150

Bridging Together Theoretical and Experimental Perspectives in Single‐Atom Alloys for Electrochemical Ammonia Production

MuhammadIbrar Ahmed, Cheng Wang, Yong Zhao, CI Sathish, Zhihao Lei, Liang Qiao, Chenghua Sun, Shaobin Wang, John V. Kennedy, Ajayan Vinu and Jiabao Yi

Small, 2024, 20
DOI: 10.1002/smll.202308084

Advances of layered double hydroxide electrocatalysts for high-current-density alkaline water/seawater splitting

Songbo Chen, Yuling Zhuo, Xin Wang, Shanpeng Li, Jianxi Lu, Dong Liu, Hui Pan and Zhenbo Wang

Coordination Chemistry Reviews, 2024, 510, 215832
DOI: 10.1016/j.ccr.2024.215832

Surface local strain and diatomic iron doping synergistically promote the plasmonic photoelectrochemical nitrogen reduction reaction

Tairui Wu, Ziwei Ma, Jiazheng Wang, Jianzhang Zhou and Deyin Wu

The Journal of Chemical Physics, 2025, 163
DOI: 10.1063/5.0281781

Electrochemical Nitrogen Reduction Reaction from Ab Initio Thermodynamics: Single versus Dual Atom Catalysts

Ilaria Barlocco, Matteo Spotti, Giovanni Di Liberto and Gianfranco Pacchioni

Advcd Theory and Sims, 2024, 7
DOI: 10.1002/adts.202400536

Enhanced surface basicity of spongy ZnO nanosheets by rare earth yttrium for room temperature NO2 detection

Tianrun Zheng, Hong Zhou, Kang Yang, Yueyue Li, Yilin Wang, Mingxue Zhang, Ziqi Liu, Chengming Sui, Yueying Liu, Fengmin Liu and Geyu Lu

Sensors and Actuators B: Chemical, 2025, 440, 137920
DOI: 10.1016/j.snb.2025.137920

DFT Study of N‐modified Co3Mo3C Electrocatalyst with Separated Active Sites for Enhanced Ammonia Oxidation

Xue Jing Yang, Chun Cheng Yang and Qing Jiang

ChemSusChem, 2024, 17
DOI: 10.1002/cssc.202301535

Electrocatalytic N=N coupling reaction mechanism on the Ni-based catalysts: A density functional theoretical study

Meng Li, Zi-hang Zhao, Dan-dan Zhang, Yu-qiang Ma, Cheng-ling Zou, Bo Liu, Xuan-jun Wang, Jia-chen Li and Hai-xia Ma

Energetic Materials Frontiers, 2026
DOI: 10.1016/j.enmf.2026.01.002

Synthesis of Rhenium-Doped Copper Twin Boundary for High-Turnover-Frequency Electrochemical Nitrogen Reduction

Tong Ye, Yajie Wang, Xiang Yao, Hongbin Li, Taishi Xiao, Kun Ba, Yi Tang, Changlin Zheng, Xiaoyong Yang and Zhengzong Sun

ACS Appl. Mater. Interfaces, 2024, 16, 24580
DOI: 10.1021/acsami.4c02259

Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts

Julia Schumann, Michail Stamatakis, Angelos Michaelides and Romain Réocreux

Nat. Chem., 2024, 16, 749
DOI: 10.1038/s41557-023-01424-6

Recent advances of single-atom alloy catalyst: Properties, synthetic methods and electrocatalytic applications

Jiahao Zhuang and Dingsheng Wang

Materials Today Catalysis, 2023, 2, 100009
DOI: 10.1016/j.mtcata.2023.100009

Nitrogen Electrocatalysis: Electrolyte Engineering Strategies to Boost Faradaic Efficiency

Loknath Thapa and C. Retna Raj

ChemSusChem, 2023, 16
DOI: 10.1002/cssc.202300465

Machine Learning-Enhanced Screening of Single-Atom Alloy Clusters for Nitrogen Reduction Reaction

Arunendu Das, Diptendu Roy, Amitabha Das and Biswarup Pathak

ACS Appl. Mater. Interfaces, 2024, 16, 58648
DOI: 10.1021/acsami.4c12184

Recent Progress on Computation‐Guided Catalyst Design for Highly Efficient Nitrogen Reduction Reaction

Tian‐Yi Dai, Tong‐Hui Wang, Zi Wen and Qing Jiang

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202400773

Unlocking Potential Catalysts: A Machine Learning Approach with Bayesian and Regression Models

Chandra Chowdhury

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202400883

Computational Discovery of Design Principles for Plasmon-Driven Bond Activation on Alloy Antenna Reactors

Connor J. Herring and Matthew M. Montemore

ACS Nano, 2025, 19, 9860
DOI: 10.1021/acsnano.4c13602

Computational design of catalysts for ammonia synthesis

Yining Zhang, Sha Li, Wei Zheng and Xi Wang

Nano Research Energy, 2023, 2, e9120068
DOI: 10.26599/NRE.2023.9120068

The novel π–d conjugated TM2B3N3S6 (TM = Mo, Ti and W) monolayers as highly active single-atom catalysts for electrocatalytic synthesis of ammonia

Yongxiu Sun, Wenwu Shi, Yong-Qing Fu, Haijian Yu, Zhiguo Wang and Zhijie Li

Journal of Colloid and Interface Science, 2023, 650, 1
DOI: 10.1016/j.jcis.2023.06.181

First-principles screening of Cu-based single-atom alloys for highly efficient electrocatalytic nitrogen reduction

Denglei Gao, Ding Yi, Jing Xia, Yongan Yang and Xi Wang

Molecular Catalysis, 2024, 555, 113879
DOI: 10.1016/j.mcat.2024.113879

From Single Metals to High‐Entropy Alloys: How Machine Learning Accelerates the Development of Metal Electrocatalysts

Xinyu Fan, Letian Chen, Dulin Huang, Yun Tian, Xu Zhang, Menggai Jiao and Zhen Zhou

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202401887

Establishing an orbital-level understanding of active origins of heteroatom-coordinated single-atom catalysts: The case of N2 reduction

Yaqin Zhang, Yuhang Wang, Ninggui Ma, Yao Li, Bochun Liang, Shuang Luo and Jun Fan

Journal of Colloid and Interface Science, 2023, 650, 961
DOI: 10.1016/j.jcis.2023.07.047

Revealing the Adsorption Behavior of Nitrogen Reduction Reaction on Strained Ti2CO2 by a Spin‐Polarized d‐band Center Model

Yaqin Zhang, Yuhang Wang, Ninggui Ma, Bochun Liang, Yu Xiong and Jun Fan

Small, 2024, 20
DOI: 10.1002/smll.202306840

Transition Metal Dichalcogenides in Electrocatalytic Water Splitting

Jiebo Zeng, Yundan Liu, Zongyu Huang, Hui Qiao and Xiang Qi

Catalysts, 2024, 14, 689
DOI: 10.3390/catal14100689

Density functional theory investigation of telluride materials for HER/ORR/OER multifunctional electrocatalysts

Feiyu Jia, Zhengrui Li, Xinran Li, Yikang Gu and Ping Li

International Journal of Hydrogen Energy, 2025, 166, 150812
DOI: 10.1016/j.ijhydene.2025.150812

A Kinetic Control Strategy for One‐Pot Synthesis of Efficient Bimetallic Metal‐Organic Framework/Layered Double Hydroxide Heterojunction Oxygen Evolution Electrocatalysts

Guomei Mu, Guangzhao Wang, Qiuping Huang, Yujie Miao, Dan Wen, Dunmin Lin, Chenggang Xu, Yinji Wan, Fengyu Xie, Wenhan Guo and Ruqiang Zou

Adv Funct Materials, 2023, 33
DOI: 10.1002/adfm.202211260

Mechanistic Studies of Stimulus–Response Integrated Catalysis of Single-Atom Alloys under Electric Fields for Electrochemical Nitrogen Reduction

Shan Li, Chang-Wei Wang, Xiang Zhao, Jing-Shuang Dang and Jun Li

J. Phys. Chem. Lett., 2024, 15, 5088
DOI: 10.1021/acs.jpclett.4c00711