Breaking scaling relations and boosting ammonia synthesis in nitrogen reduction with V-containing heteronuclear double metal atoms

Bingling He, Mingyang Ren, Liying Zhang, Peng Lv, Mengyin Liu, Song Ye and Yu Jia

J. Mater. Chem. A, 2025, 13, 2093
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Ionomers modulate the microenvironment in electrocatalytic CO2 reduction

Sunhong Ruan, Gangjun Tang, Zhiming Zhang, Qinghong Zhang, Ye Wang and Shunji Xie

Chem. Sci., 2026, 17, 96
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Screening of single-atom catalysts for CO2 electroreduction to CH4 using DFT calculations and machine learning

Jingzhou Zhou, Zhengyu Gu, Xiaobing Wang, Xiuyun Zhang, Yixin Ouyang and Li Shi

J. Mater. Chem. A, 2025, 13, 24073
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Electrochemical potential-driven evolution of *CO electronic structure and adsorption configuration on Te-based diatomic catalysts for enhanced CO2 reduction

Yiming Yang, Xiaolong Li, Chengwei Yang, Guixian Ge and Yanwen Zhang

Phys. Chem. Chem. Phys., 2026, 28, 3501
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The role of single-atom catalysts in CO2 electroreduction: insights into performance, design, and future perspectives

Yudong Liu, Yongchao Niu, Weinan Wang, Yani Hua, Yue Huang, Ao Wang and Zhan Gao

Sustainable Energy Fuels, 2026
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Tuning *CO–*CHO Dimerization via Twisted Electron Localization of Asymmetrically Coordinated Cu–Cu Dual Sites by P and N Scatterings Boosts CO2 Electroreduction

Yao Wang, Fengya Ma, Pengfang Zhang, Guoqing Zhang, Zihao Zhao, Xiaobo Zheng, Hui Zhao, Jiawei Zhang, Yuming Dong and Yongfa Zhu

ACS Catal., 2025, 15, 17703
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Catalytic mechanisms of dual atom catalysts to facilitate electroreduction of carbon dioxide

Bin Yu, Pengpeng Zhang, Meiliang Chen, Fan Zhang, Chao Yuan, Chen Qian, Hong Gao, Yufei Zhao, Jinqiang Zhang and Hao Liu

Materials Today Sustainability, 2026, 34, 101350
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Dual-metal-boron system: A promising candidate electrocatalyst towards CO2 reduction reaction

Yi Liu, Wenzuo Li, Qingzhong Li, Jianbo Cheng, Xiaolong Zhang, Chunling Xie and Bo Xiao

Surfaces and Interfaces, 2025, 74, 107727
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Mo–Mo bond promoted super-high electro-catalytic efficiency of nitrate reduction to ammonia

Zhiliang Zhao, Pengfei Yan, Bin An, Qingyong Tian, Tianpei Ge, Lanyu Zhao, Wenzhuo Wu, Wei Liu and Qun Xu

International Journal of Hydrogen Energy, 2025, 124, 242
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Atomic‐Scale Structural Engineering of Carbon‐Supported Asymmetric Active Sites: Synergistic Enhancement in Electrocatalysis

Lulu Wang, Li Zhou, Xiaoyue Zheng, Jiwen Wu, Chenjing Wang, Yanru Yuan, Xilai Jia and Jinlong Zheng

Adv Funct Materials, 2026, 36
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Identification of an Electronic Descriptor for Interpreting CO2ER toward C2 Product Formation on Cu NP-Based Alloys

Asif Iqbal, Swapan K Pati and Ranjit Thapa

ACS Appl. Energy Mater., 2026
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Electrochemical CO2 reduction to liquid fuels: Mechanistic pathways and surface/interface engineering of catalysts and electrolytes

Xueying Li, Woojong Kang, Xinyi Fan, Xinyi Tan, Justus Masa, Alex W. Robertson, Yousung Jung, Buxing Han, John Texter, Yuanfu Cheng, Bin Dai and Zhenyu Sun

The Innovation, 2025, 6, 100807
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Metal-organic-framework-derived dual-atom catalysts: from synthesis to electrocatalytic applications

Xiaoqin Xu and Jingqi Guan

Materials Science and Engineering: R: Reports, 2025, 162, 100886
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Density functional theory study of single Iron, Cobalt, Nickel atoms adsorbed on Janus MoSSe nanosheets as electrocatalysts for reduction of CO2 to CH3OH

Yu-Pu He, Shao-Yi Wu, Ming-Liang Qin, Cheng-Wei Lv and Min-Quan Kuang

International Journal of Hydrogen Energy, 2025, 169, 151179
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First-principles calculations steered multi-task transformer model to screen dual-atom catalysts for C-H activation

BaiRan Wang, WeiHang Xu, XiaoYing Sun, Qi Ji, LingLing Shang, Zhen Zhao and Bo Li

iScience, 2025, 28, 114182
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Tuning the electronic structure of copper in bimetallic oxyhydroxide nanosheets for selective electroreduction of carbon dioxide

Xue Bai, Tianmi Tang, Xue Bai, Siying Zhang, Yingying Duan, Fuquan Bai and Jingqi Guan

Sci. China Chem., 2026, 69, 953
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Single-atom tungsten anchoring on monolayer T-C3N2 as a promising nitrogen reduction electrocatalyst: A combined DFT and machine learning study

Yunxia Liang, Chengwei Yang, Liangshi Wang, Hongxia Yan, Jinli Zhang, Wentao Wang and Guixian Ge

Surfaces and Interfaces, 2025, 57, 105764
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Synergistic active site and mass transport engineering in N-doped porous carbon nanosheets for high-efficiency CO2 electroreduction

Yikai Yang, Wenhang Wang, Wei Jiang, Fei Nie, Huaxing Li, Xiaodan Chong, Dongmei Lv, Shijie Qu and Jinsheng Zhao

Applied Surface Science, 2025, 711, 164054
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Breaking CO2 reduction scaling relations via heterogeneous B/N coordination environments in single-atom catalysts

Huiwen Zhu, Zeyu Guo, Dawei Lan, Shuai Liu, Gang Yang, Fan Wang, Xiang Luo, Jiahui Yu and Tao Wu

Chemical Engineering Journal, 2026, 529, 173018
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Tailoring short- and long-range electron transfer of single iron sites for boosted CO2 electroreduction reaction at low overpotentials

Peng Zhang, Jiansong Miao, Bangyan Zhang, Tao Gan, Yang Song, Guanna Li, Jingjing Jiang, Chunming Xu and Xiaohui Sun

Chemical Engineering Science, 2026, 320, 122448
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Recent Advances in Data‐Driven Design of Dual‐Atom Catalysts

Xinqi Chen, Haiyang Cheng, Ran Shi, Tong Zhou, Tianwei He and Qingju Liu

Adv Funct Materials, 2026, 36
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Asymmetric Electronic Distribution at Mn–Cu Dual Atomic Sites Promoting Electrochemical Conversion of N2 to NH3

Sudip Biswas, Jingwen Zhou, Xue‐Lu Chen, Qing‐Ying Zhang, Yan‐Ruo Li, Peixin Cui, Chungen Liu and Xing‐Hua Xia

Angewandte Chemie, 2025, 137
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Advances in CO2 reduction on bulk and two-dimensional electrocatalysts: From first principles to experimental outcomes

Raghavendra Rajagopalan, Shivam Chaturvedi, Neeru Chaudhary, Abhijit Gogoi, Tej S. Choksi and Ananth Govind Rajan

Current Opinion in Electrochemistry, 2025, 51, 101668
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Single‐Atom Co Meets Remote Fe for a Synergistic Boost in Oxygen Electrocatalysis

Zongge Li, Wenjun Kang, Jingkai Lin, Rui Li, Konggang Qu, Suyuan Zeng, Lei Wang, Fanpeng Meng, Huayang Zhang and Haibo Li

Advanced Energy Materials, 2025, 15
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MOFs-based single/dual-atom catalysts: atomically active sites engineering for efficient CO2 reduction

Junlin Li, Wei Zhang, Yudi Peng, Yifan Zhang, Shengchen Wang, Qingqing Wu, Wei Zhu, Suli Liu, Zhihui Dai and Dingsheng Wang

Chem. Synth., 2025, 5
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Monometallic dual-atom two-dimensional phthalocyanine-based metal–organic framework for carbon dioxide electroreduction: A study combining density functional theory and machine learning

Zhou Wang, Lin Cheng, Huiyan Ma, Lisha Ma, Jucai Yang and Shize Liu

Journal of Colloid and Interface Science, 2025, 695, 137762
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Synthesis, characterizations, and structure-activity relationship of dual-atom catalysts for CO2 electroreduction

Zhao Li, Xinde Wei, Zhaozhao Zhu, Wu Jiang, Yangwu Hou, Rui Yuan, Yan Wang, Dong Xie, Junjie Wang, Yingxi Lin, Rui Wu, Qingquan Kong and Jun Song Chen

DeCarbon, 2025, 9, 100112
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Asymmetric Electronic Distribution at Mn–Cu Dual Atomic Sites Promoting Electrochemical Conversion of N2 to NH3

Sudip Biswas, Jingwen Zhou, Xue‐Lu Chen, Qing‐Ying Zhang, Yan‐Ruo Li, Peixin Cui, Chungen Liu and Xing‐Hua Xia

Angew Chem Int Ed, 2025, 64
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Machine learning-guided high-throughput screening of dual-atom catalysts for electrochemical C-C coupling

Junmeng Li, Xianru Lu, Yue Chen, Yuwu Zhong, Jiannian Yao, Jingnan Wang and Xi Wang

Chemical Engineering Science, 2026, 320, 122415
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Integrating Machine Learning and DFT Descriptors for Screening Dual Metal‐Site Catalysts for CO2 Reduction to C2 Products

Mukaddar Sk, Arupjyoti Pathak and Ranjit Thapa

Small, 2026
DOI: 10.1002/smll.202513368