A universal descriptor for two-dimensional carbon nitride-based single-atom electrocatalysts towards the nitrogen reduction reaction

Mengmeng Xu, Yujin Ji, Yuyang Qin, Huilong Dong and Youyong Li

J. Mater. Chem. A, 2024, 12, 28046
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Computational screening aided design of single atom-doped MoS2 as electrocatalysts in nitrogen fixation

Guangtong Hai, Gaofeng Chen, Kui Gong and Xiubing Huang

J. Mater. Chem. A, 2025, 13, 10666
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Gas-phase errors in computational electrocatalysis: a review

Ricardo Urrego-Ortiz, Santiago Builes, Francesc Illas and Federico Calle-Vallejo

EES Catal., 2024, 2, 157
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Linking atomic to mesoscopic scales in multilevel structural tailoring of single-atom catalysts for peroxide activation

Li Yu, Shaosong Xin, Yuchan Li and Hsien-Yi Hsu

Mater. Horiz., 2024, 11, 2729
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Machine learning-aided understanding of the structure–activity relationship: a case study of MoS2 supported metal–nonmetal pairs for the hydrogen evolution reaction

Anjie Chen, Jinxin Sun, Junming Guan, Yaqi Liu, Ying Han, Wenqi Zhou, Xinli Zhao, Yanbiao Wang, Yongjun Liu and Xiuyun Zhang

Nanoscale, 2024, 16, 16990
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Exploring the properties, types, and performance of atomic site catalysts in electrochemical hydrogen evolution reactions

M. Nur Hossain, Lei Zhang, Roberto Neagu and Shuhui Sun

Chem. Soc. Rev., 2025, 54, 3323
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The journey of iron-based electrocatalytic materials for nitrogen reduction reaction: from current status to future prospects

Yi-Han Wang, Ji-Hong Dong, Zhenquan Tan, Xiao-Feng Wang and Xue-Zhi Song

J. Mater. Chem. A, 2023, 11, 11048
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Unlocking the potential of alkaline-earth metal active centers for nitrogen activation and ammonia synthesis: the role of s–d orbital synergy

Donghai Wu, Jiarui Wu, Haobo Li, Wenjing Lv, Yanhao Song, Dongwei Ma and Yu Jia

J. Mater. Chem. A, 2024, 12, 4278
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Emerging paired diatomic sites toward synergistic NH3 synthesis

Sana Taimoor, Xinyi Fan, Xiaohong Li, Xiaofang Zhang, Ming Xu, Xinyi Tan, Alex W. Robertson, Nadeem Hussain Solangi and Zhenyu Sun

J. Mater. Chem. A, 2025, 13, 15328
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Mechanistic insights and predictive screening of M@C2N catalysts for urea electrosynthesis from N2 and CO2

Nuttapon Yodsin, Tannatorn Potale, Yuwanda Injongkol, Pimjai Pimbaotham and Supawadee Namuangruk

J. Mater. Chem. A, 2025
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A Surrogate Machine Learning Model for the Design of Single-Atom Catalyst on Carbon and Porphyrin Supports towards Electrochemistry

Mohsen Tamtaji, Shuguang Chen, Ziyang Hu, William A. Goddard III and GuanHua Chen

J. Phys. Chem. C, 2023, 127, 9992
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High-throughput screening and research of nitrogen reduction on 2D metal–organic framework: First-principles study

Zheng-Yun Xiong, Wen-qing Hong, Yu Qing Zhao, Wen Jin Yin and Ying Xu

Applied Physics Letters, 2025, 126
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High‐Throughput Calculations for Screening d‐ and p‐Block Single‐Atom Catalysts toward Li2S/Na2S Decomposition Guided by Facile Descriptor beyond Brønsted–Evans–Polanyi Relationship

Siyi Wu, Chenhui Wang, Haikuan Liang, Wei Nong, Zhihao Zeng, Yan Li and Chengxin Wang

Small, 2024, 20
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Driving CO2 Conversion to C1 and C2 Products on Single-Atom Catalysts: Recent Experimental and Theoretical Insights

Afshana Hassan, Mudasir Dar and Manzoor Ahmad Dar

ACS Appl. Mater. Interfaces, 2025
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Computational screening of single-atom catalysts supported on Al12N12 nanocage for nitrogen reduction reaction

Xinlin Tang, Haiyue Liao, Wenhong Zeng, Wenlong Guo and Xin Lian

Materials Today Communications, 2024, 40, 109509
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Computational Design of Catalysts with Experimental Validation: Recent Successes, Effective Strategies, and Pitfalls

Hajar Hosseini, Connor J. Herring, Chukwudi F. Nwaokorie, Gloria A. Sulley and Matthew M. Montemore

J. Phys. Chem. C, 2024, 128, 18144
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Highly Efficient and Selective Nitrogen Reduction Reaction Catalysis of Cluster-Modified MXene Nanosheets

Rui Yu, Zhaorui Liu, Dominik Legut, Junwei Sun, Qianfan Zhang, Joseph S. Francisco and Ruifeng Zhang

ACS Catal., 2024, 14, 10568
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Urea Electrosynthesis Accelerated by Theoretical Simulations

Junxian Liu, Xiangyu Guo, Thomas Frauenheim, Yuantong Gu and Liangzhi Kou

Adv Funct Materials, 2024, 34
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Heteronuclear transition metal decorated C2N monolayer: Promising catalysts for nitrogen reduction reactions

Bilal Aladerah and Nirpendra Singh

International Journal of Hydrogen Energy, 2025, 127, 750
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Heterogeneous N-heterocyclic carbenes supported single-atom catalysts for nitrogen fixation: A combined density functional theory and machine learning study

Jingchao Sun, Dian Zheng, Fei Deng, Sitong Liu, Yunhao Xie, Ying Liu, Jing Xu and Wei Liu

Applied Surface Science, 2024, 644, 158802
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Design of Single‐Atom Catalysts on C5N2 for Nitrogen Fixation at Ambient Conditions: A First‐Principles Study

Liying Pan, Xuxin Kang, Shan Gao and Xiangmei Duan

Chemistry A European J, 2024, 30
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Two-dimensional metalloporphyrin-based covalent organic frameworks as bifunctional electrocatalysts for OER and ORR: A computational study

Xinyang Liu, Donghui Zhang, Jingwei Liu, Gang Li and Jingxiang Zhao

Molecular Catalysis, 2024, 568, 114517
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Single-Atom Saturation: A Fundamental Principle for Single-Atom-Site Catalyst Design

Chunjin Ren, Yu Cui, Qiang Li, Chongyi Ling and Jinlan Wang

J. Am. Chem. Soc., 2025, 147, 13610
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Unraveling the Size-Dependent Effect of Cu Cluster on CO2 Reduction Insight from Theory

Li Shi, Xiaobing Wang, Peng Wu, Jingzhuo Zhou, Xiuyun Zhang, Yanwen Ma and Jin Zhao

J. Phys. Chem. Lett., 2025, 16, 9325
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Effective Descriptor for Screening Single-Molecule Conductance Switches

Junjun Zhou, Sha Yang, Yirong Zhang, Ji-Chang Ren and Wei Liu

J. Am. Chem. Soc., 2024, 146, 6962
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Electrocatalytic Urea Synthesis via N2 Dimerization and Universal Descriptor

Junxian Liu, Xingshuai Lv, Yandong Ma, Sean C. Smith, YuanTong Gu and Liangzhi Kou

ACS Nano, 2023, 17, 25667
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Screening and mechanistic study of transition metal and non-metal mono-/co-doped WS2 with anti-site defects as nitrogen reduction electrocatalysts

Huaping Xiong, Yue Meng, Bo Xie, Zheming Ni and Shengjie Xia

Fuel, 2026, 404, 136349
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DFT-Guided screening and descriptor based design of transition metal-doped porous boron nitride for efficient CO2 reduction to C1 products

Ratchadaree Intayot, Nuttapon Yodsin, Alejandro Montoya, Siriporn Jungsuttiwong and Yuwanda Injongkol

Journal of Environmental Chemical Engineering, 2025, 13, 117039
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Feature-Extended Descriptor Construction for Prediction of Consecutive Elementary Reaction Energies in Methane Oxidation

Wangqiang Lin, Fangting Liu, Zhilong Song, Yehui Zhang, Qionghua Zhou, Chongyi Ling, Qiang Li and Jinlan Wang

Chem. Mater., 2025, 37, 4499
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Structure–Stability Relation of Single-Atom Catalysts under Operating Conditions of CO2 Reduction

Yu Cui, Chunjin Ren, Mingliang Wu, Yu Chen, Qiang Li, Chongyi Ling and Jinlan Wang

J. Am. Chem. Soc., 2024, 146, 29169
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Electrocatalytic reduction of N2 for ammonia synthesis by single-atom catalysts based on two-dimensional azulenocyanine monolayers

Xiaolin Wang, Zhibo Zheng, Zhuoyue Sun, Shenghai Zhang, Shaowei Jin, Debing Long and Jintao Wang

Journal of Electroanalytical Chemistry, 2025, 988, 119151
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Revisiting the universal principle for the rational design of single-atom electrocatalysts

Haoxiang Xu, Daojian Cheng, Dapeng Cao and Xiao Cheng Zeng

Nat Catal, 2024, 7, 207
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First principles and interpretable machine learning aided the exploration of defective MXene for nitrogen reduction reaction

Yu Xiong, Yaqin Zhang, Yuhang Wang, Ninggui Ma, Qianqian Wang, Deshuai Yang, Jun Zhao, Shuang Luo and Jun Fan

Surfaces and Interfaces, 2025, 59, 105932
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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
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Density Functional Theory Study of Nitrogen Fixation Electrocatalysts Based on Two-Dimensional Conjugated Metal–Organic Frameworks

Zheng-Yun Xiong, Ying Xu, An Yu Bao, Wei Sheng and Jie Zhan

ACS Appl. Nano Mater., 2024, 7, 4220
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