Machine learning-assisted optimization design for enhanced oxygen evolution reaction based on vanadium-doped nickel–cobalt layered double hydroxides

Chandrasekaran Pitchai, Ting-Yu Lo, Hou-Chien Chang, Hung-Chung Li, Ming-Der Yang and Chih-Ming Chen

J. Mater. Chem. A, 2025, 13, 28907
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Transition metal-embedded Nb2S2C as a high-performance bifunctional electrocatalyst for the OER and ORR: insights from DFT simulations

K. Simmy Joseph, Brahmananda Chakraborty and Shweta Dabhi

Mater. Adv., 2026, 7, 3339
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Feature engineering methods for machine learning in heterogeneous catalysis

Yu Jin, Hang-Biao Lv, Shisheng Zheng and Jian-Feng Li

Phys. Chem. Chem. Phys., 2026, 28, 5072
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Machine learning-guided discovery of thermodynamically stable single-atom catalysts on functionalized MXenes for enhanced oxygen reduction and evolution reactions

Hengquan Guo and Seung Geol Lee

J. Mater. Chem. A, 2025, 13, 22730
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Boosting the catalytic activity of water splitting and oxygen reduction reactions through axial coordination to MN4–C model catalysts

Yalei Sun, Baibiao Huang, Ying Dai and Wei Wei

J. Mater. Chem. A, 2025, 13, 24948
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Electronic and magnetic properties of defective and Fe-doped InS monolayers adjusted by hole doping as a second functionalization step: a first-principles study

Nguyen Thanh Tien, Nguyen Thanh Son, Truong Tuan Vu, R. Ponce-Pérez, J. Guerrero-Sanchez and D. M. Hoat

RSC Adv., 2026, 16, 3638
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The strain-mediated orbital synergy in Co3O4 for enhanced oxygen evolution reaction activity

Xia Chen, Xingqun Zheng, Chengming Huang, Shengyao Lv, Qiong Xiang, Jin Liu, Li Li and Zidong Wei

J. Mater. Chem. A, 2025, 13, 33188
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Indirect boron doping enhances bifunctional oxygen electrocatalytic performance in CoN4-CNT single-atom catalysts: a DFT study

Xuyun Zhang, Songwen Hu, Xiujuan Tan, Zeliang Ju, Yong Wang and Qingxin Kang

New J. Chem., 2026, 50, 3469
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Machine learning-driven breakthroughs in water electrolysis and supercapacitors

Diab Khalafallah, Fuming Lai, Hao Huang, Jue Wang, Xiaoqing Wang, Shengfu Tong and Qinfang Zhang

Mater. Chem. Front., 2025, 9, 2322
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Electrochemical NO-to-NH3 conversion on TM@NiN2 single-atom catalysts: a DFT and machine learning investigation

Fuwei Chen, Yanlong Liu, Nan Xia and Yan Gao

Phys. Chem. Chem. Phys., 2026, 28, 4600
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Enhancing the activity of the oxygen evolution reaction via single transition metal atoms embedded on BN/α-In2Se3 ferroelectric van der Waals heterostructures

Zi-Qiang Deng, Xing-Chen Ding, Bi-Zhen Wang, Jing Xu, Rui Tan, Yu-Lou Ouyang, Zhen-Kun Tang and Hui Zhang

Surfaces and Interfaces, 2025, 72, 107396
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Theoretical insight into the strategy for high electron carrier concentration in Bi2WO6 with intrinsic point defects

Aodi Zhang, Hongbin Xu, Hang Li, Baoying Dou, Chengyan Liu, Wensheng Ding, Qingsheng Wen and Wentao Wang

Phys. Rev. B, 2026, 113
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Potential of TM-decorated PtSe2 monolayers for identifying VOCs biomarkers indicative of early-stage lung cancer

Minglian Zhong, Huihui Xiong, Ganhua Zeng and Xiaofu Zhang

Surfaces and Interfaces, 2025, 73, 107476
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Hybrid Functional Study on the Intrinsic Defect, Extrinsic n- and p-type Doping in 6H-SiC

Jincheng Wang, Bo Kong, Ti-xian Zeng, Song Ling, Peitao Qu and Wentao Wang

J. Phys. Chem. C, 2025, 129, 7000
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Machine Learning‐Driven Band Alignment Strategy for Screening 1T‐TMDs‐Based Z‐Scheme Heterostructures toward Efficient Photocatalytic Water Splitting

Wenxue Zhang, Mengmei Nie and Cheng He

Small, 2025, 21
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Discovery of High-Performance Ni0.62Fe0.23Ce0.15O Electrocatalyst for Oxygen Evolution Reaction via Active Machine Learning

Miaomiao Xue, Wenxuan Fan, Zaibin Xue, Xudong Xu, Zeyang Zhang, Xinyue Hu, Xiaoran Lu, Liming Wu, Mingkai Liu, Zijian Tian, Zhenyuan Teng, Qilun Wang, Yan Yan and Bin Liu

ACS Nano, 2026, 20, 4572
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Design of bifunctional oxygen evolution/reduction electrocatalysts on g-C3N3 monolayer by a defect physics method

Jing Zhang, Yan Liu, Chao Yang, Yanyan Qu, Aodi Zhang, Zhenzhen Feng, Wentao Wang and Pengfei Ou

Journal of Catalysis, 2025, 447, 116135
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Machine Learning‐Driven Nanoscale Synthesis for Electrocatalytic Performance: From Data‐Driven Methodologies to Closed‐Loop Optimization

Tianyi Gao, Honghao Huang and Yang Liu

Advanced Materials, 2025
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Heteromultimetallic Conductive Metal–Organic Framework as Bifunctional Electrocatalyst for Water Splitting: A Combined DFT and Machine Learning Study

Junfeng Zeng, Hongli Zhu, Jinna Wang, Yan Duan, Yan Zhang, Hussein A. Younus, Wenpeng Ni and Shiguo Zhang

ACS Sustainable Chem. Eng., 2026, 14, 4917
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Recent trends of machine learning on energy storage devices

Arpit B. Mendhe and Himanshu Sekhar Panda

Next Research, 2025, 2, 100119
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The Defect Charge Effect on Magnetic Anisotropy Energy and Dzyaloshinskii–Moriya Interaction of the I Vacancy and 3d Transition Metal Co-Doped Monolayer CrI3

Guangtian Ji, Qingqing Yang, Kun Zhang, Jueming Yang, Guixian Ge and Wentao Wang

Condensed Matter, 2025, 10, 29
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Multi-element doping of cyclic [3]anthracene for high-performance bifunctional Electrocatalysis in water splitting

Mahmoud A.S. Sakr, Hazem Abdelsalam, Mohamed Abdel Rafea, Eman Alzahrani, Nahed H. Teleb and Qinfang Zhang

Computational and Theoretical Chemistry, 2026, 1255, 115578
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Transition metal atom on the two-dimensional Dirac structure RhB4/OsB4: A novel multifunctional electrocatalyst

Ruke Sun, Yue Kuai, Weikai Fan, Danzhen Gu, Jiang Wu, Jinbin Zhao, Bangfu Liu, Qi Fang and Xianxuan Wang

International Journal of Hydrogen Energy, 2024, 85, 457
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Transition metal-doped NiFe layered double hydroxides as bifunctional OER/ORR electrocatalysts: DFT calculation for optimizing the composition of trimetallic catalysts

Shilong Li, Hongyun Cui, Yanhui Tang, Min Pu and Ming Lei

International Journal of Hydrogen Energy, 2026, 203, 153216
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Hybrid Density Functional Study on the p-Type Conductivity Mechanism in Intrinsic Point Defects and Group V Element-Doped 2D β-TeO2

Jincheng Wang, Hongchun Zheng, Bo Kong, Xiang Xu, Zhenzhen Feng, Tixian Zeng and Wentao Wang

ACS Appl. Mater. Interfaces, 2024, 16, 58545
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CrSe2 based single-cluster catalysts with controllable charge states for the oxygen reduction and hydrogen evolution reactions

Jie Gao, Ye Shen, Yadan Sun, Zhiyan Feng, Pei Shi, Kun Xie, Long Lin, Xiangyu Guo and Shengli Zhang

Journal of Colloid and Interface Science, 2025, 678, 1122
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Material design and catalyst-membrane electrode interface engineering for high-performance rechargeable zinc-air batteries

Bolong Yang, Weiqian Liu, Tao Gu and Zhansheng Wu

Energy Storage Materials, 2025, 74, 103985
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Applications of machine learning in surfaces and interfaces

Shaofeng Xu, Jingyuan Wu, Ying Guo, Qing Zhang, Xiaoxia Zhong, Jinjin Li and Wei Ren

Chemical Physics Reviews, 2025, 6
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Bifunctional Oxygen Reduction/Evolution Reaction Activity of Transition Metal-Doped T-C3N2 Monolayer: A Density Functional Theory Study Assisted by Machine Learning

Jing Zhang, Lin Ju, Zhenjie Tang, Shu Zhang, Genqiang Zhang and Wentao Wang

ACS Appl. Nano Mater., 2024, 7, 24653
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Modification of metals and ligands in two-dimensional conjugated metal-organic frameworks for CO2 electroreduction: A combined density functional theory and machine learning study

Guanru Xing, Shize Liu, Guang-Yan Sun and Jing-yao Liu

Journal of Colloid and Interface Science, 2025, 677, 111
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Research on the structural regulation mechanism of non-metallic doped graphene dual functional OER/ORR electrocatalyst based on DFT

Tao Zhang, Yan Liang, Jiahao Hu, Chaohang Lou, Hao Peng, Zeliang Ju and Xuyun Zhang

Surfaces and Interfaces, 2026, 87, 109020
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Machine Learning-Assisted Spray Pyrolysis for the Synthesis of Single-Atom Fe–N–C Porous Hollow Microspheres for Zinc–Air Batteries

Aojie Li, Qiao Jiang, Tianyi Suo, Liang Chen, Hong Yin, Junlin Huang, Wen-Yuan Xu, Yuan Li, Binhong He and Wei Wang

ACS Appl. Mater. Interfaces, 2025, 17, 36573
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Investigations of Defect Physics and Quenching Effect for Optimizing n-type Carrier Concentration in CuWO4 Photocatalyst

Song Ling, Peitao Qu, Shan Jiang, Zhenzhen Feng, Bo Kong and Wentao Wang

Inorg. Chem., 2026, 65, 4592
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Unraveling the catalytic potential of two‐dimensional conjugated metal–organic frameworks based on hexaazanaphthalene: machine learning‐driven insights into the origin of oxygen evolution‐reduction activity

Qiang Zhang, Xihang Zhang, Huizhen Jin, Qingjun Zhou, Fuchun Zhang and Xinghui Liu

Rare Metals, 2025, 44, 7430
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Density functional theory study of carbon-based bifunctional oxygen electrode catalysts with double Yb atoms linked via N/N-N coordination under different vacancy defect doping conditions

Songmao Liu, Haiyan Liu, Yingting Zhao, Haohao Ling, Xiunan Lai, Xunjun Chen and Chao Liu

Chinese Journal of Chemical Engineering, 2026
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Dual active site pathways in cobalt-based bimetallic catalysts enhance oxygen evolution reaction activity: Density functional theory studies

Zeliang Ju, Xiujuan Tan, Xuyun Zhang, Yong Wang, Chengfeng Yin and Qingxin Kang

Surfaces and Interfaces, 2024, 55, 105428
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Rational Design of Carbon‐Based Electrocatalysts for H2O2 Production by Machine Learning and Structural Engineering

Rong Ma, Gao‐Feng Han, Feng Li and Yunfei Bu

Advanced Energy Materials, 2025, 15
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Designing 3d Transition‐Metal Doped g‐C3N4 Monolayer for Enhanced Bifunctional Oxygen Evolution/Reduction Reactions Activity: Defect Physics and Constant‐Potential Study

Jing Zhang, Yanyan Qu, Dongying Li, Aodi Zhang, Xuefei Liu, Wentao Wang and Pengfei Ou

Rare Metals, 2026, 45
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Machine-learning-assisted design of cathode catalysts for metal-sulfur/oxygen/carbon dioxide batteries

Qi Zhang, Rui Yang, Zhengran Wang, Yifan Li, Fangbing Dong, Junjie Liu, Shenglin Xiong, Aimin Zhang and Jinkui Feng

Energy Storage Materials, 2025, 78, 104261
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Light-Driven Enhancement of Oxygen Evolution for Clean Energy Conversion: Co3O4-TiO2/CNTs P-N Heterojunction Catalysts Enabling Efficient Carrier Separation and Reduced Overpotential

Weicheng Zhang, Taotao Zeng, Yi Yu, Yuling Liu, Hao He, Ping Li and Zeyan Zhou

Energies, 2025, 18, 4185
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Optimizing the n -type carrier concentration of an InVO4 photocatalyst by codoping with donors and intrinsic defects

Aodi Zhang, Hang Li, Hongbin Xu, Baoying Dou, Genqiang Zhang and Wentao Wang

Phys. Rev. Applied, 2024, 22
DOI: 10.1103/PhysRevApplied.22.044047

Screening of single-atomic catalysts loaded on two-dimensional transition metal dichalcogenides for electrocatalytic oxygen reduction via high throughput ab initio calculations

Hao Sun, Liyao Gao, Yizhe Li, Qingzhen Xu, Yaping Li and Wen Liu

Journal of Colloid and Interface Science, 2025, 684, 251
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Catalytic performance of transition metal-doped M-NO/M-N₂O/M-N₄ systems for ORR and OER: A comprehensive study

Ying Zhou, Yuan Hu, Yajun Wu and Xu Wei

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2026, 734, 139381
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Tailoring metals, axial ligands, and carbon substrates in TMN4–graphene for direct seawater electrolysis: A synergistic approach using density functional theory and machine learning algorithms

Wenhao Miao, Qiuling Jiang, Xiuxuan Hou, Lin Cheng, Shize Liu, Yong Cheng and Ying Wang

Journal of Colloid and Interface Science, 2026, 701, 138657
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Machine learning accelerates the design and discovery of single-atom catalysts for electrochemical reactions

Shiyan Wang, Chaopeng Liu, Weiyao Hao, Xianjun Zhu, Xianghong Niu, Dongwei Ma, Longlu Wang and Qiang Zhao

Journal of Energy Chemistry, 2026, 115, 347
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Recent advances in local regulation of nickel-based catalysts for electrocatalytic water splitting

Xiaoguang San, Wanmeng Wu, Lei Zhang, Dan Meng, Hui Shao and Jian Qi

International Journal of Hydrogen Energy, 2025, 168, 151097
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Carbon Interstitial Diffusion in 3C‐SiC: Role of Charge‐State Transitions and Entropy

Pan Deng, Xuanyu Jiang, Xiaodong Pi, Deren Yang and Tianqi Deng

Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202501088