Machine learning for design principles for single atom catalysts towards electrochemical reactions

Mohsen Tamtaji, Hanyu Gao, Md Delowar Hossain, Patrick Ryan Galligan, Hoilun Wong, Zhenjing Liu, Hongwei Liu, Yuting Cai, William A. Goddard and Zhengtang Luo

J. Mater. Chem. A, 2022, 10, 15309
DOI: 10.1039/D2TA02039D

Heteroatom-tuned σ–π orbital reorganization enables efficient oxygen reduction and evolution of electrocatalysis beyond noble-metal catalysts

K. M. Mithra, Prakash Govindaraj, S. Susanna Victoria Backiyaleela, Hern Kim, S. Sinthika and Rajkamal Anand

J. Mater. Chem. A, 2026, 14, 7121
DOI: 10.1039/D5TA08866F

How machine learning can accelerate electrocatalysis discovery and optimization

Stephan N. Steinmann, Qing Wang and Zhi Wei Seh

Mater. Horiz., 2023, 10, 393
DOI: 10.1039/D2MH01279K

Rare earth metal-based oxygen electrocatalysts: insights from mechanisms and designs to applications

Haiyan Wang, Yifan Xia, Ruiteng Sun, Xiaobin Liu, Jianping Lai, Jingqi Chi and Lei Wang

Inorg. Chem. Front., 2025, 12, 7449
DOI: 10.1039/D5QI01040C

Exploring high-efficiency electrocatalysts of metal-doped two-dimensional C4N for oxygen reduction, oxygen evolution, and hydrogen evolution reactions by first-principles screening

Xin Chen, Qifang Liu, Hui Zhang and Xiuyun Zhao

Phys. Chem. Chem. Phys., 2022, 24, 26061
DOI: 10.1039/D2CP03795E

The rational design of high-performance graphene-based single-atom electrocatalysts for the ORR using machine learning

Ziqiang Chen, Hexiang Qi, Haohao Wang, Caiwei Yue, Yangqiu Liu, Zuoyin Yang, Min Pu and Ming Lei

Phys. Chem. Chem. Phys., 2023, 25, 18983
DOI: 10.1039/D3CP01224G

Low-coordination M–N3 active sites with high accessibility and efficiency for electrocatalytic O2 and CO2 reduction

Shan Wei, Hongbo Wu, Cheng Zhou, Liuyi Pan, Lingzhi Huang, Lina Wang, Zhong Li and Jian Zhang

Catal. Sci. Technol., 2024, 14, 2684
DOI: 10.1039/D4CY00252K

Insights into the electrochemical catalytic mechanism of atomically dispersed metal on h-BCN monolayer

Na Zhou, Yanning Wang, Jiao Wang, Panchao Zhao and Hang Zhang

Nanoscale, 2024, 16, 21979
DOI: 10.1039/D4NR02845G

Advancements in computational approaches for rapid metal site discovery in carbon-based materials for electrocatalysis

Somayeh Faraji, Zhiyu Wang, Paola Lopez-Rivera and Mingjie Liu

Energy Adv., 2023, 2, 1781
DOI: 10.1039/D3YA00321C

Machine learning enabled rational design of atomic catalysts for electrochemical reactions

Lianping Wu and Teng Li

Mater. Chem. Front., 2023, 7, 4445
DOI: 10.1039/D3QM00661A

Engineered diatomic catalyst empowered electro-Fenton processes for advanced water purification

Wenxin Sun, Hua Zou, Guoshuai Liu, Xiaohong Guan, Shaobin Wang and Xiaoguang Duan

J. Mater. Chem. A, 2024, 12, 26439
DOI: 10.1039/D4TA04567J

First-principles study of the Pt@(Hf2−xZrx)B2O2 bifunctional ORR/OER catalysts

Miao Xue, Ya Gao, Erpeng Wang, Jian Zhou and Zhimei Sun

J. Mater. Chem. A, 2026, 14, 6560
DOI: 10.1039/D5TA06919J

Accelerating high-throughput screening of hydrogen peroxide productionviaDFT and machine learning

Wenwen Li, Ge Feng, Shibin Wang, Xing Zhong, Zihao Yao, Shengwei Deng and Jianguo Wang

J. Mater. Chem. A, 2023, 11, 15426
DOI: 10.1039/D3TA01859H

Screening efficient Pt-based dual-metal atomic-level catalysts for the oxygen reduction reaction

Jing Jia, Xu Zhang, Bingyi Song, Hira Hamid and Li-Ming Yang

J. Mater. Chem. A, 2025, 13, 10494
DOI: 10.1039/D5TA00134J

A first-principles investigation of substrate oxidation effects on the catalytic activity of a Co single-atom supported on C2N for the oxygen evolution reaction

Yifei Rao, Li Sheng, Yanan Zhou and Wenhua Zhang

Chem. Commun., 2025, 61, 4006
DOI: 10.1039/D4CC06763K

Theoretical insights of nickel-based dual-metal atoms supported on C2N sheets for urea electrooxidation

Xingqun Zheng, Yuhan Mei, Yi Zeng, Qingsong Hua and Shun Lu

Ind. Chem. Mater., 2026
DOI: 10.1039/D5IM00252D

d- and p-Block single-atom catalysts supported by BN nanocages toward electrochemical reactions of N2 and O2

Chenhui Wang, Fan Huang, Haikuan Liang, Wei Nong, Fei Tian, Yan Li and Chengxin Wang

Phys. Chem. Chem. Phys., 2023, 25, 25761
DOI: 10.1039/D3CP03487A

Computational chemistry for water-splitting electrocatalysis

Licheng Miao, Wenqi Jia, Xuejie Cao and Lifang Jiao

Chem. Soc. Rev., 2024, 53, 2771
DOI: 10.1039/D2CS01068B

Molecular design and coordination regulation of atomically dispersed bi-functional catalysts for oxygen electrocatalysis

Kuang Sheng, Guang Li, Jiayu Hao, Yanqiu Wang, Kaili Shi, Yang Liu, Ning Zhang, Xiaoqing Qiu, Min Liu, Wenzhang Li and Jie Li

J. Mater. Chem. A, 2023, 11, 11089
DOI: 10.1039/D2TA09788E

Data-driven design of electrocatalysts: principle, progress, and perspective

Shan Zhu, Kezhu Jiang, Biao Chen and Shijian Zheng

J. Mater. Chem. A, 2023, 11, 3849
DOI: 10.1039/D2TA09278F

Material design and surface chemistry for advanced rechargeable zinc–air batteries

Soobeom Lee, Jinyeong Choi, Minsoo Kim, Jihan Park, Minjoon Park and Jaephil Cho

Chem. Sci., 2022, 13, 6159
DOI: 10.1039/D1SC07212A

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

Regulation of nitrogen reduction reaction catalytic performance by varying the sp/sp2 hybrid carbon ratio in graphyne/graphene heterojunction catalysts

Zexiang Yin, Zijun Yang, Yingmei Bian, Heng Zhao, Beijia Chen, Yuan Liu, Yang Wang, Yida Deng and Haozhi Wang

J. Mater. Chem. A, 2025, 13, 9643
DOI: 10.1039/D5TA01226K

Realizing a high OER activity in new single-atom catalysts formed by introducing TMNx (x = 3 and 4) units into carbon nanotubes using high-throughput calculations

Xia Yang, Guangtao Yu and Wei Chen

Nanoscale, 2024, 16, 273
DOI: 10.1039/D3NR04396G

Identifying key factors of peroxymonosulfate activation on single-atom M–N–C catalysts: a combined density functional theory and machine learning study

Yun Sun, Jiachun Cao, Qianyu Li, Didi Li and Zhimin Ao

J. Mater. Chem. A, 2023, 11, 16586
DOI: 10.1039/D3TA02371K

Bifunctional diatomic site catalysts supported by β12-borophene for efficient oxygen evolution and reduction reactions

Jia Liu, Minjing Zhang, Si-Dian Li and Yuewen Mu

Phys. Chem. Chem. Phys., 2024, 26, 594
DOI: 10.1039/D3CP04543A

Theoretically revealing the activity origin of the hydrogen evolution reaction on carbon-based single-atom catalysts and finding ideal catalysts for water splitting

Yiran Wang, Xiaoya Huang, Hanwei Fu and Jiaxiang Shang

J. Mater. Chem. A, 2022, 10, 24362
DOI: 10.1039/D2TA07167C

Advances in computational approaches for bridging theory and experiments in electrocatalyst design

Yaqin Zhang, Yu Xiong, Yuhang Wang, Qianqian Wang and Jun Fan

Nanoscale Horiz., 2025, 10, 2211
DOI: 10.1039/D5NH00216H

Carbon-based single-atom catalysts: impacts of atomic coordination on the oxygen reduction reaction

Zhiwen Kang, Xiaochen Wang, Dan Wang, Bing Bai, Yafei Zhao, Xu Xiang, Bing Zhang and Huishan Shang

Nanoscale, 2023, 15, 9605
DOI: 10.1039/D3NR01272G

Versatile electrochemical manufacturing of mixed metal sulfide/N-doped rGO composites as bifunctional catalysts for high power rechargeable Zn–air batteries

Jaime S. Sanchez, Zhenyuan Xia, Keyvan Mirehbar, Sankar Sasidharan, S. Assa Aravindh, Andrea Liscio, Jinhua Sun, Meganne Christian, Jesus Palma, Vincenzo Palermo and Rebeca Marcilla

J. Mater. Chem. A, 2024, 12, 11945
DOI: 10.1039/D3TA07765A

Machine learning in energy chemistry: introduction, challenges and perspectives

Yuzhi Xu, Jiankai Ge and Cheng-Wei Ju

Energy Adv., 2023, 2, 896
DOI: 10.1039/D3YA00057E

Unlocking the potential: machine learning applications in electrocatalyst design for electrochemical hydrogen energy transformation

Rui Ding, Junhong Chen, Yuxin Chen, Jianguo Liu, Yoshio Bando and Xuebin Wang

Chem. Soc. Rev., 2024, 53, 11390
DOI: 10.1039/D4CS00844H

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
DOI: 10.1016/j.ijhydene.2025.151097

State‐Of‐The‐Art Structural Regulation Methods and Quantum Chemistry for Carbon‐Based Single‐Atom Catalysts in Advanced Oxidation Process: Critical Perspectives into Molecular Level

Huayue Kang, Yaoning Chen, Min Cheng, Huiqin Guo, Gaoxia Zhang, Qingkai Shi, Wencheng Zhou, Chen Zhao, Bin Zou, Xinyue Lv, Ziyue Yuan and Guangming Zeng

Advanced Materials, 2025, 37
DOI: 10.1002/adma.202505128

Machine Learning Study on Microwave-Assisted Batch Preparation and Oxygen Reduction Performance of Fe–N–C Catalysts

Qingxin Wang, Xinrui Liu, Siying Tao, Haining Wang, Shanfu Lu, Yan Xiang and Jing Zhang

J. Phys. Chem. Lett., 2023, 14, 9082
DOI: 10.1021/acs.jpclett.3c02308

Recent advancements on designing transition metal-based carbon-supported single atom catalysts for oxygen electrocatalysis: Miles to go for sustainable Zn-air batteries

Srijib Das, Aniruddha Kundu, Tapas Kuila and Naresh Chandra Murmu

Energy Storage Materials, 2023, 61, 102890
DOI: 10.1016/j.ensm.2023.102890

Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations

Fangren Qian, Lishan Peng, Yujuan Zhuang, Lei Liu and Qingjun Chen

Chinese Journal of Chemical Engineering, 2023, 61, 140
DOI: 10.1016/j.cjche.2023.02.019

Design of Graphdiyne and Holey Graphyne‐Based Single Atom Catalysts for CO2 Reduction With Interpretable Machine Learning

Manman Ren, Xiangyu Guo, Shengli Zhang and Shiping Huang

Adv Funct Materials, 2023, 33
DOI: 10.1002/adfm.202213543

Single atom photocatalytic micropollutants degradation performance: A review

Innocent Tayari Mwizerwa, Zhuyu Sun, Tianlei Huang, Jiayi Tang, Israr Masood Hasan and Xiaoxiang Zhao

Desalination and Water Treatment, 2024, 320, 100656
DOI: 10.1016/j.dwt.2024.100656

Coordination-tuned Fe single-atom catalyst for efficient CO2 electroreduction: The power of B atom

Manman Ren, Xiangyu Guo and Shiping Huang

Chemical Engineering Journal, 2022, 433, 134270
DOI: 10.1016/j.cej.2021.134270

Non-bonding interaction of dual atom catalysts for enhanced oxygen reduction reaction

Mohsen Tamtaji, Qiuming Peng, Tongchao Liu, Xue Zhao, Zhihang Xu, Patrick Ryan Galligan, Md Delowar Hossain, Zhenjing Liu, Hoilun Wong, Hongwei Liu, Khalil Amine, Ye Zhu, William A. Goddard III, Wenting Wu and Zhengtang Luo

Nano Energy, 2023, 108, 108218
DOI: 10.1016/j.nanoen.2023.108218

Monolayer Ta2Se: A low-cost catalyst with enhanced stability and high basal plane activity for oxygen reduction reaction

Hongbo Wu, Weizhen Meng, Fengxian Ma and Yalong Jiao

Materials Today Sustainability, 2024, 27, 100851
DOI: 10.1016/j.mtsust.2024.100851

Machine-learning-assisted design of novel metallic 2D C3N3 supported single/double atom catalysts for nitrogen reduction reaction

Haikuan Liang, Jiarui Wang, Zhengping Qiao, Yan Li and Chengxin Wang

Applied Surface Science, 2025, 689, 162451
DOI: 10.1016/j.apsusc.2025.162451

A coupling mechanism of anodic oxygen evolution reaction during organic pollutants oxidation

Yucheng Liu, Haoran Sun, Jing Hou, Jinyin Bai and Lizhang Wang

Journal of Electroanalytical Chemistry, 2023, 943, 117608
DOI: 10.1016/j.jelechem.2023.117608

Directly predicting N2 electroreduction reaction free energy using interpretable machine learning with non-DFT calculated features

Yaqin Zhang, Yuhang Wang, Ninggui Ma and Jun Fan

Journal of Energy Chemistry, 2024, 97, 139
DOI: 10.1016/j.jechem.2024.05.042

First-principles and experimental insight of high-entropy materials as electrocatalysts for energy-related applications: Hydrogen evolution, oxygen evolution, and oxygen reduction reactions

Jasmin S. Shaikh, Meena Rittiruam, Tinnakorn Saelee, Victor Márquez, Navajsharif S. Shaikh, Patcharaporn Khajondetchairit, Sumayya Pathan, Pongsakorn Kanjanaboos, Toshiaki Taniike, Mohammad Khaja Nazeeruddin, Piyasan Praserthdam and Supareak Praserthdam

Materials Science and Engineering: R: Reports, 2024, 160, 100813
DOI: 10.1016/j.mser.2024.100813

Design and Application of Electrocatalyst Based on Machine Learning

Yulan Gu, Hailong Zhang, Zhen Xu, Rui Ren, Xiangyi Kong, Yafu Wang, Houen Zhu, Dongdong Xue, Yali Zhang, Yuzhu Ma, Dongyuan Zhao and Jiangwei Zhang

Interdisciplinary Materials, 2025, 4, 456
DOI: 10.1002/idm2.12249

Strong interactions through the highly polar “Early–Late” metal–metal bonds enable single–atom catalysts good durability and superior bifunctional ORR/OER activity

Tingyu Yan, Simone Lang, Song Liu, Siyao Wang, Shiru Lin, Qinghai Cai and Jingxiang Zhao

Journal of Colloid and Interface Science, 2024, 669, 32
DOI: 10.1016/j.jcis.2024.04.161

Ruddlesden–Popper Sr4Ir3O10 perovskite: A new family for water splitting driven by interlayer oxygen migration

Yanhui Sun, Yun Hao, Jingjun Liu, Feng Liu, Jun Gan, Shixin Gao, Min Liu, Lu Liu, Wei Zhao, Liuli Sun, Wu Mei and Maorong Chai

Applied Catalysis B: Environmental, 2024, 342, 123402
DOI: 10.1016/j.apcatb.2023.123402

A first-principles study into the development of a bifunctional, single-atom catalyst for nickel loading on melon carbon nitride

Xiao-Kuan Wu, Xin Teng, Zhao Hong, Zhigang Lei and Jie Zhang

Applied Surface Science, 2025, 690, 162640
DOI: 10.1016/j.apsusc.2025.162640

Modest modulation on the electronic structure of Co9S8 by vanadium doping for high-performance rechargeable Zn–air batteries

Lin Wu, Shuxin Li, Lixiang Li, Han Zhang, Lin Tao, Xin Geng, Haiming Yang, Weimin Zhou, Chengguo Sun, Dongying Ju and Baigang An

Applied Catalysis B: Environmental, 2023, 324, 122250
DOI: 10.1016/j.apcatb.2022.122250

Design of Catalysts for Selective Hydrogenation of Acrylonitrile via Confining Single Metal Atoms within a C2N Framework

Bingqing Ge, Fenfei Wei, Qiang Wan, Pei Yuan and Sen Lin

J. Phys. Chem. C, 2022, 126, 10053
DOI: 10.1021/acs.jpcc.2c02427

Enhancing the bifunctional oxygen reduction/evolution reaction activity of atomically dispersed zirconium on graphene using boron and nitrogen co-dopants

Jessie Manopo, Pangeran Niti Kusumo, Yolanda Rati and Yudi Darma

Surfaces and Interfaces, 2024, 46, 104070
DOI: 10.1016/j.surfin.2024.104070

DFT modeling of electrocatalytic water splitting for improvement of experimental relevance

Sung Uk Chai, Yoonjun Cho, Ki Chul Kim and Jong Hyeok Park

Applied Catalysis B: Environment and Energy, 2026, 386, 126359
DOI: 10.1016/j.apcatb.2025.126359

Single‐Atom Heterogeneous Catalysts: Human‐ and AI‐Driven Platform for Augmented Designs, Analytics and Reality‐Enabled Manufacturing

Lei Cheng, Yawen Tang, Kostya (Ken) Ostrikov and Quanjun Xiang

Angew Chem Int Ed, 2024, 63
DOI: 10.1002/anie.202313599

Precise Synthesis of Single‐Atom Catalysts for Boosting Next‐Generation Advanced Oxidation and Reduction Processes in Sustainable Energy Applications

Ata Ur Rehman, Tianyu Zhao, Sining Yun, Kecan Dou, Weidong Zhu and Fumin Zhang

ChemCatChem, 2025, 17
DOI: 10.1002/cctc.202401186

MBenes-supported single-atom catalysts for oxygen reduction and oxygen evolution reactions by first-principles study and machine learning

Erpeng Wang, Guanjie Wang, Jian Zhou and Zhimei Sun

NSO, 2024, 20230043
DOI: 10.1360/nso/20230043

Theoretical prediction of LaNxC4-x-doped graphene as potential bifunctional and acidic-alkaline omnipotent electrocatalysts for oxygen electrode reaction

Chao Liu and Daomiao Wang

Applied Surface Science, 2023, 627, 157318
DOI: 10.1016/j.apsusc.2023.157318

Sparse Gaussian process based machine learning first principles potentials for materials simulations: Application to batteries, solar cells, catalysts, and macromolecular systems

Soohaeng Yoo Willow, Amir Hajibabaei, Miran Ha, David ChangMo Yang, Chang Woo Myung, Seung Kyu Min, Geunsik Lee and Kwang S. Kim

Chemical Physics Reviews, 2024, 5
DOI: 10.1063/5.0231265

Open Challenges in Developing Generalizable Large-Scale Machine-Learning Models for Catalyst Discovery

Adeesh Kolluru, Muhammed Shuaibi, Aini Palizhati, Nima Shoghi, Abhishek Das, Brandon Wood, C. Lawrence Zitnick, John R. Kitchin and Zachary W. Ulissi

ACS Catal., 2022, 12, 8572
DOI: 10.1021/acscatal.2c02291

Transition metal carbides as cathode supports for PEM fuel cells

Eliran R. Hamo and Brian A. Rosen

Nano Res., 2022, 15, 10218
DOI: 10.1007/s12274-022-4831-3

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
DOI: 10.1021/acsanm.4c04467

Enhanced oxygen evolution reaction performance by dynamic adsorption of intermediates on C2N-supported single atom catalysts

Chongchong Li, Li Sheng, Yanan Zhou and Wenhua Zhang

Chinese Journal of Chemical Physics, 2024, 37, 662
DOI: 10.1063/1674-0068/cjcp2305048

Intelligent design and synthesis of energy catalytic materials

Linkai Han and Zhonghua Xiang

Fundamental Research, 2025, 5, 624
DOI: 10.1016/j.fmre.2023.10.012

Theoretical design of bifunctional single-atom catalyst over g-C2N2 for oxygen evolution and reduction reactions

Xiao-Kuan Wu, Junan Gao, Zhao Hong, Zhigang Lei, Jimmy Yun, Jie Zhang and Guang-Jie Xia

Catalysis Today, 2024, 433, 114657
DOI: 10.1016/j.cattod.2024.114657

Computational exploration of codoped Fe and Ru single-atom catalysts for the oxygen reduction reaction

Haojun Jia, Chenru Duan, Gianmarco G. Terrones, Ilia Kevlishvili and Heather J. Kulik

Journal of Catalysis, 2025, 448, 116163
DOI: 10.1016/j.jcat.2025.116163

Advanced theoretical modeling methodologies for electrocatalyst design in sustainable energy conversion

Tianyi Wang, Qilong Wu, Yun Han, Zhongyuan Guo, Jun Chen and Chuangwei Liu

Applied Physics Reviews, 2025, 12
DOI: 10.1063/5.0235572

Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery

Haoxin Mai, Tu C. Le, Dehong Chen, David A. Winkler and Rachel A. Caruso

Chem. Rev., 2022, 122, 13478
DOI: 10.1021/acs.chemrev.2c00061

Boosting the Electrocatalytic Activity of Fe−Co Dual‐Atom Catalysts for Oxygen Reduction Reaction by Ligand‐Modification Engineering

Lei Li, Yameng Li, Rao Huang, Xinrui Cao and Yuhua Wen

ChemCatChem, 2021, 13, 4645
DOI: 10.1002/cctc.202100989

C60 and Derivatives Boost Electrocatalysis and Photocatalysis: Electron Buffers to Heterojunctions

Zichao Xu, Yuhua Wang, Yue Li, Yitong Wang, Bo Peng, Kenneth Davey, Liang Sun, Guanjie Li, Shilin Zhang and Zaiping Guo

Advanced Energy Materials, 2023, 13
DOI: 10.1002/aenm.202302438

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
DOI: 10.1016/j.ensm.2024.103985

Intrinsic molecular characteristics of micropollutants-oriented directional modulation and transformation of nonradical pathways in heterogeneous advanced oxidation processes for safe micropollutant removal

Yujiao Wang, Lin Liu, Yizhou Hu, Xuyang Liu, Yin Xu, Li Wang and Fang Ma

Separation and Purification Technology, 2026, 394, 137444
DOI: 10.1016/j.seppur.2026.137444

Catalytic reactivity descriptors of metal‐nitrogen‐doped carbon catalysts for electrocatalysis

Hong Liu, Jiejie Li, Jordi Arbiol, Bo Yang and Pengyi Tang

EcoEnergy, 2023, 1, 154
DOI: 10.1002/ece2.12

Nano high-entropy materials for bifunctional oxygen electrocatalysis: Rational design, structure-activity relationships, and applications in rechargeable metal-air batteries

Tarekegn Heliso Dolla, Siyabonga Patrick Mbokazi, Thabo Matthews, Rhiyaad Mohamed, Ludwe Luther Sikeyi, Usman Muhammad Tukur, Jiexi Wang, Phumlani Fortune Msomi, Winny Kgabo Maboya, Peter Ramashadi Makgwane, Nithyadharseni Palaniyandy and Mkhulu Kenneth Mathe

Energy Storage Materials, 2025, 79, 104357
DOI: 10.1016/j.ensm.2025.104357

“Less is more”: Carbon nanostructure-tailored low platinum containing electrocatalysts for improved zinc-air battery efficiency

Anup Kumar Pradhan, Sayan Halder and Chanchal Chakraborty

Journal of Energy Storage, 2024, 98, 113008
DOI: 10.1016/j.est.2024.113008

Recent Advantages on Mass Transfer Structure Construction in Transition Metal‐Based Cost‐Effective Catalyst Toward Alkaline Oxygen Evolution

Xuehua Zhang, Li Zhang, Songlei Lv, Guodong Xu, Jiawei Shi, Jing Li and Weiwei Cai

ChemCatChem, 2025, 17
DOI: 10.1002/cctc.202401166

Interpretable physics-informed machine learning approaches to accelerate electrocatalyst development

Hao Wu, Mingxuan Chen, Hao Cheng, Tong Yang, Minggang Zeng and Ming Yang

J. Mater. Inf., 2025, 5
DOI: 10.20517/jmi.2024.67

Mechanistic Insights into the Enhanced OER Activity of Single-Atom Iron Catalysts Compared to Metal Clusters

Partha Pratim Borah and Kalishankar Bhattacharyya

ACS Appl. Energy Mater., 2025, 8, 14458
DOI: 10.1021/acsaem.5c02119

Increasing the bifunctional OER/ORR activity of 3d transition metals doped g-C3N3 by controlling the charge states

Wenzhi Yao, Yanyan Qu, Miao Zhou, Wentao Wang, Aodi Zhang, Zhenzhen Feng and Hongxia Yan

Molecular Catalysis, 2024, 554, 113807
DOI: 10.1016/j.mcat.2023.113807

Boron‐Coordinated Carbon‐Nitrogen Monolayer Supported Transition Metal Catalysts for Efficient Electrochemical CO2RR

Rui Wan, Bin Zhao and Zhongyao Li

Int J of Quantum Chemistry, 2025, 125
DOI: 10.1002/qua.70059

Predicting the Stability of Single-Atom Catalysts in Electrochemical Reactions

Giovanni Di Liberto, Livia Giordano and Gianfranco Pacchioni

ACS Catal., 2024, 14, 45
DOI: 10.1021/acscatal.3c04801

Facing the “Cutting Edge:” Edge Site Engineering on 2D Materials for Electrocatalysis and Photocatalysis

Yiran Ying, Ke Fan, Zezhou Lin and Haitao Huang

Advanced Materials, 2025, 37
DOI: 10.1002/adma.202418757

Application of Machine Learning in Optimizing Proton Exchange Membrane Fuel Cells: A Review

Rui Ding, Shiqiao Zhang, Yawen Chen, Zhiyan Rui, Kang Hua, Yongkang Wu, Xiaoke Li, Xiao Duan, Xuebin Wang, Jia Li and Jianguo Liu

Energy and AI, 2022, 9, 100170
DOI: 10.1016/j.egyai.2022.100170

Explainable Artificial Intelligence Elucidates Synthesis‐Structure‐Property‐Function Relationships in Nanostructured Catalysts

Manu Suvarna, Marc Eduard Usteri, Frank Krumeich, Sharon Mitchell and Javier Pérez‐Ramírez

Advanced Materials, 2025, 37
DOI: 10.1002/adma.202420465

DFT and machine learning insights on the orbital dependence of single-metal sites on coordination environment for lithium-sulfur batteries

S. Susanna Victoria Backiyaleela, Rajkamal Anand, Kang-Hyun Lee, K.M. Mithra, Gun Jin Yun, Hern Kim and S. Sinthika

Journal of Energy Storage, 2025, 134, 118063
DOI: 10.1016/j.est.2025.118063

Theoretical insight on the delicate regulation of coordination environments for carbon-nitrogen-supported single-atom metals for OER and ORR

Xiao-Kuan Wu, Junan Gao, Zhao Hong, Zhigang Lei and Jie Zhang

Molecular Catalysis, 2025, 572, 114784
DOI: 10.1016/j.mcat.2024.114784

Transition Metal and N Doping on AlP Monolayers for Bifunctional Oxygen Electrocatalysts: Density Functional Theory Study Assisted by Machine Learning Description

Xuefei Liu, Yuefei Zhang, Wentao Wang, Yuanzheng Chen, Wenjun Xiao, Tianyun Liu, Zhen Zhong, Zijiang Luo, Zhao Ding and Zhaofu Zhang

ACS Appl. Mater. Interfaces, 2022, 14, 1249
DOI: 10.1021/acsami.1c22309

Unraveling the Activity and Mechanism of TM@g-C4N3 Electrocatalysts in the Oxygen Reduction Reaction

Hao Deng, Dan Deng, Shangbin Jin, Zhihong Tian and Li-Ming Yang

ACS Appl. Mater. Interfaces, 2024, 16, 17617
DOI: 10.1021/acsami.4c01342

High catalytic activity of MBenes-supported single atom catalysts for oxygen reduction and oxygen evolution reaction

Erpeng Wang, Bikun Zhang, Jian Zhou and Zhimei Sun

Applied Surface Science, 2022, 604, 154522
DOI: 10.1016/j.apsusc.2022.154522

Design, characterization, and dynamic behavior of atomically dispersed Pt catalysts for water splitting and oxygen reduction: From experimental insights to machine-learning-assisted analysis

Shuai Kang, Wendi Yang, Huan Li, Ziming Zhao, Wenqiang Lu and Longxing Su

Chemical Physics Reviews, 2026, 7
DOI: 10.1063/5.0318678

Machine Learning-Assisted Study of RENxC6–x-Doped Graphene as Potential Electrocatalysts for Oxygen Electrode Reactions

Qiming Fu, Tao Xu, Chenggong He, Daomiao Wang, Meiling Liu and Chao Liu

Langmuir, 2024, 40, 10726
DOI: 10.1021/acs.langmuir.4c00803

Theoretical insights on oxygen electrode reactions of YNxC4-x@Gra with hydroxylation effect

Daomiao Wang, Kang Wu, Tao Xu, Shaik Gouse Peera and Chao Liu

Molecular Catalysis, 2023, 550, 113537
DOI: 10.1016/j.mcat.2023.113537

Synergistic N-heterocyclic carbene and C2N integration for efficient and selective metal-free photocatalytic CO reduction to C2H5OH

Wei Liu, Yunhao Xie, Jiasheng Peng, Dian Zheng, Wenming Lu and Jing Xu

Applied Surface Science, 2024, 678, 161122
DOI: 10.1016/j.apsusc.2024.161122

From Porphyrin-Like Rings to High-Density Single-Atom Catalytic Sites: Unveiling the Superiority of p-C2N for Bifunctional Oxygen Electrocatalysis

Mengyi Luo, Xinyong Cai, Yuxiang Ni, Yuanzheng Chen, Chunsheng Guo and Hongyan Wang

ACS Appl. Mater. Interfaces, 2024, 16, 807
DOI: 10.1021/acsami.3c15264

Dipole Effect on Oxygen Evolution Reaction of 2D Janus Single-Atom Catalysts: A Case of Rh Anchored on the P6m2-NP Configurations

Tao Huang, Zi-Xuan Yang, Lei Li, Hui Wan, Can Leng, Gui-Fang Huang, Wangyu Hu and Wei-Qing Huang

J. Phys. Chem. Lett., 2024, 15, 2428
DOI: 10.1021/acs.jpclett.3c03148

A novel tetragonal T-C2N supported transition metal atoms as superior bifunctional catalysts for OER/ORR: From coordination environment to rational design

Zhe Xue, Rui Tan, Hongxia Wang, Jinzhong Tian, Xiaolin Wei, Hua Hou and Yuhong Zhao

Journal of Colloid and Interface Science, 2023, 651, 149
DOI: 10.1016/j.jcis.2023.07.128

Ligands dependent electrocatalytic nitrogen reduction performance in d-π conjugated molecules

Yuxing Lin, Yizhao Feng, Hui Zhou, Ying Han, Hui Sun, Li Shi, Lijuan Meng, Min Zhou, Yongjun Liu and Xiuyun Zhang

Applied Surface Science, 2022, 593, 153338
DOI: 10.1016/j.apsusc.2022.153338

Rapid Conversion from Alloy Nanoparticles to Oxide Nanowires: Strain Wave‐Driven Ru‐O‐Mn Collaborative Catalysis for Durable Oxygen Evolution Reaction

Mingyue Xiao, Jingjun Liu, Rongchao Li, Yanhui Sun, Feng Liu, Jun Gan and Shixin Gao

Small, 2024, 20
DOI: 10.1002/smll.202400754

Recent advances in developing multiscale descriptor approach for the design of oxygen redox electrocatalysts

Dantong Zhang, Qi Zhang, Chao Peng, Zhi Long, Guilin Zhuang, Denis Kramer, Sridhar Komarneni, Chunyi Zhi and Dongfeng Xue

iScience, 2023, 26, 106624
DOI: 10.1016/j.isci.2023.106624

Emerging Xene‐Based Single‐Atom Catalysts: Theory, Synthesis, and Catalytic Applications

Mengke Wang, Yi Hu, Junmei Pu, You Zi and Weichun Huang

Advanced Materials, 2024, 36
DOI: 10.1002/adma.202303492

Computational screening of Group VⅢ@C5N4 single-atom electrocatalysts for overall water splitting

Cuimei Li, Dong Cao, Dandan Guo and Chun-Ran Chang

Molecular Catalysis, 2024, 569, 114619
DOI: 10.1016/j.mcat.2024.114619

Theoretical Exploration of Anchoring Type Effects of C2N Nanosheet-Supported Nickel Atoms for Urea Electrooxidation

Xingqun Zheng and Shun Lu

ACS Appl. Nano Mater., 2024, 7, 3361
DOI: 10.1021/acsanm.3c05875

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
DOI: 10.1002/aenm.202500953

Rational design of C2N based atomically dispersed catalysts for energy conversion applications

Qian Bai, Zhiyi Sun, Liping Wang, Huishan Shang and Wenxing Chen

iScience, 2026, 29, 114573
DOI: 10.1016/j.isci.2025.114573

Heterogeneous catalysis mediated by light, electricity and enzyme via machine learning: Paradigms, applications and prospects

Wentao Zhang, Wenguang Huang, Jie Tan, Qingwei Guo and Bingdang Wu

Chemosphere, 2022, 308, 136447
DOI: 10.1016/j.chemosphere.2022.136447

High-efficient OER/ORR bifunctional electrocatalyst based on single transition-metal anchored Graphynes: Key descriptors under acceptance-backdonation mechanism framework

Rui Wang, Wei Su, Zongxiang Kang, Shiying Guo and Jing Pan

Applied Surface Science, 2025, 690, 162482
DOI: 10.1016/j.apsusc.2025.162482

Single metal atom anchored graphitic carbon nitride monolayers as promising multifunctional electrocatalysts for the oxygen reduction reaction, oxygen evolution reaction, and hydrogen evolution reaction

Shan Peng, Xiaolin Wu, Wenjuan Cheng, Xinhua Li, Zihao Cheng and De-Bing Long

Applied Surface Science, 2025, 695, 162840
DOI: 10.1016/j.apsusc.2025.162840

Exploring TMN4-Graphene and fullerene heterostructures (TMN4-O-C58BN) as bifunctional oxygen electrocatalysts: A computational study

Siqi Wang, Hui-Jian Zou, Yan Leng, Chun-Gang Min, Ai-Min Ren, Xikun Yang and Feng Tan

Applied Surface Science, 2025, 714, 164413
DOI: 10.1016/j.apsusc.2025.164413

Bridging Anode and Cathode Interfaces: Integrated Interfacial Strategies for Aqueous Metal–Air Batteries

Lulu Lyu, Wenqi Fan, Jiadong Shen, Dongjun Lee, Qichen Wang, Jong-woan Chung and Yong-Mook Kang

ACS Energy Lett., 2026, 11, 1538
DOI: 10.1021/acsenergylett.5c04296

Breaking efficiency Limits in solar water Splitting: Ferroelectric CuInP2Se6 with Ni Single-Atom cocatalysts for enhanced carrier separation and activity

Anyang Wang, Xiting Wang, Xuhao Wan, Jun Jia, Zeyuan Li, Wei Yu, Jinhao Su, Zhaofu Zhang, Yuzheng Guo and Jun Wang

Journal of Colloid and Interface Science, 2025, 696, 137886
DOI: 10.1016/j.jcis.2025.137886

A Quantum Signature for Catalytic Activity in N-doped, Single-Atom Fe Electrocatalysts

Hong Zhong, Jordan A. Barr and Scott P. Beckman

Catal Lett, 2024, 154, 2590
DOI: 10.1007/s10562-023-04501-0

The defect chemistry and machine learning study 5d transition metal doped on graphitic carbon nitride for bifunctional oxygen electrocatalyst with low overpotential

Wang Wentao, Yanyan Qu, Dongying Li, Aodi Zhang, Hongxia Yan, Zhenzhen Feng and Wenzhi Yao

International Journal of Hydrogen Energy, 2024, 79, 702
DOI: 10.1016/j.ijhydene.2024.07.034

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
DOI: 10.1016/j.jcis.2024.09.190

New scaling relationships for the oxygen evolution reaction on single atom catalysts

Ilaria Barlocco, Giovanni Di Liberto and Gianfranco Pacchioni

Catalysis Today, 2024, 427, 114409
DOI: 10.1016/j.cattod.2023.114409

Advances and challenges in high-performance cathodes for protonic solid oxide fuel cells and machine learning-guided perspectives

Baoyin Yuan, Ning Wang, Chunmei Tang, Ling Meng, Lei Du, Qingwen Su, Yoshitaka Aoki and Siyu Ye

Nano Energy, 2024, 122, 109306
DOI: 10.1016/j.nanoen.2024.109306

Rational Design of Atomically Dispersed Metal Site Electrocatalysts for Oxygen Reduction Reaction

Kechuang Wan, Tiankuo Chu, Bing Li, Pingwen Ming and Cunman Zhang

Advanced Science, 2023, 10
DOI: 10.1002/advs.202203391

Single atom catalysts with anion center toward oxygen electrocatalysis based on the conductive 1T-HfTe2

Xinyu Yang, Long Lin, Xiangyu Guo and Shengli Zhang

Journal of Catalysis, 2024, 435, 115548
DOI: 10.1016/j.jcat.2024.115548

Machine learning utilized for the development of proton exchange membrane electrolyzers

Rui Ding, Yawen Chen, Zhiyan Rui, Kang Hua, Yongkang Wu, Xiaoke Li, Xiao Duan, Jia Li, Xuebin Wang and Jianguo Liu

Journal of Power Sources, 2023, 556, 232389
DOI: 10.1016/j.jpowsour.2022.232389

Electrochemical energy conversion and storage processes with machine learning

Jihyeon Park and Jaeyoung Lee

Trends in Chemistry, 2024, 6, 302
DOI: 10.1016/j.trechm.2024.04.007

Synergistic effects of metal single atoms and clusters on graphene-supported electrocatalysts: Insights into the mechanism of oxygen reduction reaction

Yue Zhang, Jianguang Feng, Zengying Shang, Beili Pang, Shuo Zhang, Hongzhou Dong, Liyan Yu and Lifeng Dong

Carbon, 2025, 233, 119830
DOI: 10.1016/j.carbon.2024.119830

Evaluating the Oxygen Electrode Reactions of La Single-Atom Catalysts with the N/C Coordination Effect

Daomiao Wang, Mengqi Liao, Luya Jin, Kang Wu, Shaik Gouse Peera and Chao Liu

Inorg. Chem., 2023, 62, 20390
DOI: 10.1021/acs.inorgchem.3c03368

Precise Design and Modification Engineering of Single‐Atom Catalytic Materials for Oxygen Reduction

Pengxiang Zhang, Yanyan Liu, Shuling Liu, Limin Zhou, Xianli Wu, Guosheng Han, Tao Liu, Kang Sun, Baojun Li and Jianchun Jiang

Small, 2024, 20
DOI: 10.1002/smll.202305782

Descriptor for C2N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions

Jing Pan, Min Li, Ivo A. W. Filot, Hui Wang, Emiel J. M. Hensen and Long Zhang

J. Phys. Chem. Lett., 2024, 15, 2066
DOI: 10.1021/acs.jpclett.3c03573

Accelerating single-atom ORR catalyst discovery through theory and machine learning: a critical review

Anuj Kumar, Parth Bishnoi, Akshay Parmar, Mohammad Khalid, Mohd Ubaidullah and Abdullah M. Al-Enizi

Coordination Chemistry Reviews, 2026, 560, 217870
DOI: 10.1016/j.ccr.2026.217870

Rational design of carbon-supported single and dual atom catalysts for bifunctional oxygen electrocatalysis

Ting He, Bingzhe Yu, Yi Zhang, Xiaoping Ouyang and Shaowei Chen

Current Opinion in Electrochemistry, 2023, 37, 101197
DOI: 10.1016/j.coelec.2022.101197

Au Single Metal Atom for Carbon Dioxide Reduction Reaction

Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà and Albert Poater

Chemistry, 2023, 5, 1395
DOI: 10.3390/chemistry5020095

Precisely tuned CuFe-based multimetallic catalysts: machine learning guided DFT design for ultra-efficient overall water splitting

Bo Xiong, Tianxiang Li, Xiangjun Wu, Guiqin Zhu, Ruilin Zheng, Jing Liu, Yingju Yang, Zhongpu Fang, Bojie Li and Lei Zhu

Applied Surface Science, 2026, 732, 166499
DOI: 10.1016/j.apsusc.2026.166499

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

Activity trends of Pd clusters supported on C2N for oxygen evolution and reduction reactions

Longkun Huang, Min Li, Hui Wang and Long Zhang

Applied Physics Letters, 2024, 124
DOI: 10.1063/5.0196323

Effect of interface regulation on the performance and lifetime of cathode catalyst FeMo2S4@NC in aluminum-air batteries

Zhihong Zheng, Lifeng Wang, Xiaopeng Yang and Yizhong Lu

Applied Surface Science, 2026, 727, 166016
DOI: 10.1016/j.apsusc.2026.166016

First-Principles Calculations and Machine Learning of Hydrogen Evolution Reaction Activity of Nonmetallic Doped β-Mo2C Support Pt Single-Atom Catalysts

Minhui Song, Mei Yang, Shuo Yang, Kai Wang, Chenyang Cao, Hongfei Li, Xiaoxu Wang, Panpan Gao and Ping Qian

ACS Appl. Mater. Interfaces, 2024
DOI: 10.1021/acsami.4c10705

Data‐Driven High‐Throughput Rational Design of Double‐Atom Catalysts for Oxygen Evolution and Reduction

Lianping Wu, Tian Guo and Teng Li

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202203439

Designing highly efficient electrocatalyst for ORR and OER of transition metals doped g-C9N7: A density functional theory study

Bo Zhang, Xianjun Chen and Feng Tao

Journal of Physics and Chemistry of Solids, 2024, 194, 112221
DOI: 10.1016/j.jpcs.2024.112221

Theoretical and Comparative Analysis of Graphdiyne and Confined Flexible Nitrogen-Doped Graphdiyne-Supported Single-Atom Catalysts for Electrochemical Nitrogen Reduction

Sen Ru, Mingqi He, Yanan Zhou, Chang Xu, Qiquan Luo and Jinlong Yang

J. Phys. Chem. C, 2022, 126, 18282
DOI: 10.1021/acs.jpcc.2c04227

Machine learning-assisted exploration of the intrinsic factors affecting the catalytic activity of ORR/OER bifunctional catalysts

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

Applied Surface Science, 2023, 628, 157225
DOI: 10.1016/j.apsusc.2023.157225

Understanding of the synergetic effect of FeCoN8C dual active centers catalyst for oxygen reduction reaction and oxygen evolution reaction: A density functional theory study

Chen-Shuang Yin, Hui-Jian Zou, Yan Leng, Xikun Yang, Chun-Gang Min, Feng Tan and Ai-Min Ren

Applied Surface Science, 2025, 685, 162055
DOI: 10.1016/j.apsusc.2024.162055

Building Up an “Elemental Property—Adsorption Energy Descriptor—Decomposition Barrier” Three‐Tier Model for Screening Biatom Catalysts in Sodium–Sulfur Batteries

Ke Fan, Yiran Ying, Zezhou Lin, Yuen Hong Tsang and Haitao Huang

Advanced Energy Materials, 2023, 13
DOI: 10.1002/aenm.202300871

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
DOI: 10.1021/acs.jpcc.3c00765

Recent advances in the development of single atom catalysts for oxygen evolution reaction

Sai Li, Zeyi Xin, Yue Luo, Jianxin Pan, Guangning Liao, Qi Li, Youyi Sun, Zhiming Feng and Rui Tan

International Journal of Hydrogen Energy, 2024, 82, 1081
DOI: 10.1016/j.ijhydene.2024.08.026

TM-N4-Gra/XS2 (X= Mo, Sn, W) heterojunction catalysts for oxygen reduction reaction and oxygen evolution reaction: Density function theory and machine learning insights

Yu-Jie Sun, Chang-Chun Ding, Bei-Chen Dai, Jun-Long Zhou, Wei Jin, Tong Liu, Jun-Shan Hu and Min-Quan Kuang

International Journal of Hydrogen Energy, 2025, 145, 803
DOI: 10.1016/j.ijhydene.2025.06.157

Single Pd-doped arsenene coordinated with nitrogen atoms as an electrocatalyst for effective chlorine evolution reaction: DFT and machine learning studies

Jiake Fan, Lei Yang and Weihua Zhu

Journal of Molecular Graphics and Modelling, 2023, 124, 108554
DOI: 10.1016/j.jmgm.2023.108554

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
DOI: 10.1016/j.surfin.2024.105428

Ultralong nitrogen/sulfur Co‐doped carbon nano‐hollow‐sphere chains with encapsulated cobalt nanoparticles for highly efficient oxygen electrocatalysis

Wei Zhang, Xingmei Guo, Cong Li, Jiang‐Yan Xue, Wan‐Ying Xu, Zheng Niu, Hongwei Gu, Carl Redshaw and Jian‐Ping Lang

Carbon Energy, 2023, 5
DOI: 10.1002/cey2.317

Transition metal single-atom supported on PC3 monolayer for highly efficient hydrogen evolution reaction by combined density functional theory and machine learning study

Song Lu, Jie Cao, Yang Zhang, Fengliu Lou and Zhixin Yu

Applied Surface Science, 2022, 606, 154945
DOI: 10.1016/j.apsusc.2022.154945

Recent advances in metal-organic frameworks derived electrocatalysts for oxygen reduction reaction

Siqi Wu, Xinyue Qu, Jiawei Zhu, Xiaobin Liu, Huimin Mao, Ketao Wang, Guizhong Zhou, Jingqi Chi and Lei Wang

Journal of Alloys and Compounds, 2024, 970, 172518
DOI: 10.1016/j.jallcom.2023.172518

Y2O3 electrodeposited TiO2 nanotube arrays as photoanode for enhanced photoelectrochemical water splitting

Shuchi Sharma, Ramasamy Shanmugam, R.B. Harikrishna, U. Prasad, G. Ranga Rao and A.M. Kannan

International Journal of Hydrogen Energy, 2024, 52, 1415
DOI: 10.1016/j.ijhydene.2023.07.176

Metal-Doped C3B Monolayer as the Promising Electrocatalyst for Hydrogen/Oxygen Evolution Reaction: A Combined Density Functional Theory and Machine Learning Study

Chen Chen, Bo Xiao, Zhengkun Qin, Jingxiang Zhao, Wenzuo Li, Qingzhong Li and Xuefang Yu

ACS Appl. Mater. Interfaces, 2023, 15, 40538
DOI: 10.1021/acsami.3c07790

Elucidating the Correlation between ORR Polarization Curves and Kinetics at Metal–Electrolyte Interfaces

Haijun Liu, Ming Chen, Fengman Sun, Shahid Zaman, Min Wang and Haijiang Wang

ACS Appl. Mater. Interfaces, 2022, 14, 13891
DOI: 10.1021/acsami.1c24153

Ultra-Small Nanoparticles of Pd-Pt-Ni Alloy Octahedra with High Lattice Strain for Efficient Oxygen Reduction Reaction

Yuanyan Luo, Wenhua Lou, Huiyan Feng, Zhihang Liu, Qiuyan Chen, Guizhen Liao, Xiaoting Huang, Panagiotis Tsiakaras and Peikang Shen

Catalysts, 2023, 13, 97
DOI: 10.3390/catal13010097

Metal-enhanced strategies for photocatalytic and photoelectrochemical CO2 reduction

Yuanrui Li, Shutao Li and Hongwei Huang

Chemical Engineering Journal, 2023, 457, 141179
DOI: 10.1016/j.cej.2022.141179

Enhancing bifunctional oxygen electrocatalysis with in-situ etching of oxide overlayers on sulfur-vacancy enriched CuCo2O4/CuCo2S4

Jingxuan Zheng, Dapeng Meng, Junxin Guo and Zhao Wang

Journal of Alloys and Compounds, 2023, 968, 172254
DOI: 10.1016/j.jallcom.2023.172254

Searching for highly efficient multifunctional electrocatalysts based on the single metal doped graphitic carbon nitride

Jinghan Gao, Yan Gao, Kai Li, Hao Tang, Ying Wang and Zhijian Wu

Molecular Physics, 2021, 119
DOI: 10.1080/00268976.2021.1973606

Revealing the oxygen Reduction/Evolution reaction activity origin of Carbon-Nitride-Related Single-Atom catalysts: Quantum chemistry in artificial intelligence

Xuhao Wan, Wei Yu, Huan Niu, Xiting Wang, Zhaofu Zhang and Yuzheng Guo

Chemical Engineering Journal, 2022, 440, 135946
DOI: 10.1016/j.cej.2022.135946

Identifying the Active Phase on Atomically Dispersed Catalysts for Propane Dehydrogenation: Positively Charged vs Metallic Transition Metals

Ping Hu, Ming Lei, Zhi-Jun Sui, Xing-Gui Zhou, De Chen and Yi-An Zhu

ACS Catal., 2024, 14, 8602
DOI: 10.1021/acscatal.4c01372

Mo2B2O2-supported Cu and Ni heterogeneous dual atom catalysts for oxygen reduction reactions and oxygen evolution reactions

Erpeng Wang, Jian Zhou and Zhimei Sun

Computational Materials Science, 2025, 247, 113505
DOI: 10.1016/j.commatsci.2024.113505

Transforming main-group elements into highly active single-atom electrocatalysts for oxygen reduction reactions

Qi Sun, Chengyi Zhang, Yu Mao, Ruihu Lu, Qiu He and Yan Zhao

Electrochimica Acta, 2023, 469, 143223
DOI: 10.1016/j.electacta.2023.143223

Single‐Atom Heterogeneous Catalysts: Human‐ and AI‐Driven Platform for Augmented Designs, Analytics and Reality‐Enabled Manufacturing

Lei Cheng, Yawen Tang, Kostya (Ken) Ostrikov and Quanjun Xiang

Angewandte Chemie, 2024, 136
DOI: 10.1002/ange.202313599

Single transition‐metal atoms anchored on a novel Dirac‐dispersive π‐π conjugated holey graphitic carbon nitride substrate: computational screening toward efficient bifunctional OER/ORR electrocatalysts

Chun‐Yao Fang, Xi‐Hang Zhang, Qiang Zhang, Di Liu, Xiao‐Meng Cui, Jing‐Cheng Xu, Cheng‐Long Shi and Meng‐Yu Yang

Rare Metals, 2024, 43, 3819
DOI: 10.1007/s12598-024-02652-6

Electronic-Reconstructed Fe2O3/NiWO4 heterojunction nanosheets for large-current-density oxygen evolution

Jinrong Fan, Dongjian Kang, Xuyang Meng, Xiaoguang Wang, Zizai Ma and Jianping Du

International Journal of Hydrogen Energy, 2025, 144, 143
DOI: 10.1016/j.ijhydene.2025.06.022

Transition metal atoms supported by Janus NbSSe monolayer for overall water splitting and oxygen reduction: A computational study

Wenjing Hu, Aiyu Yang, Caixia Zhong and Xingxing Yu

Chemical Physics Letters, 2025, 879, 142432
DOI: 10.1016/j.cplett.2025.142432

The graphene-supported Lanthanum oxide cluster as efficient bifunctional electrocatalyst for oxygen reaction

Daomiao Wang, Luya Jin, Meiling Liu, Tae Gwan Lee, Shaik Gouse Peera and Chao Liu

Molecular Catalysis, 2023, 535, 112879
DOI: 10.1016/j.mcat.2022.112879

Formation of Nitrogen-Coordinated Metal Sites (M = Fe, Co) via Solution-Phase Coordination on Nickel- And Nitrogen-Co-Doped Carbon Templates with Metal Vacancy-Nx Sites

Mengxue Huang, Ruimin Ding, Jie Yang, Wenwen Shi, Shufang Shi, Lifang Chen, Shanshan Liu and Xi Yin

J. Electrochem. Soc., 2022, 169, 106507
DOI: 10.1149/1945-7111/ac96a9

Understanding the hydrogen evolution reaction activity of doped single-atom catalysts on two-dimensional GaPS4 by DFT and machine learning

Tianyun Liu, Xin Zhao, Xuefei Liu, Wenjun Xiao, Zijiang Luo, Wentao Wang, Yuefei Zhang and Jin-Cheng Liu

Journal of Energy Chemistry, 2023, 81, 93
DOI: 10.1016/j.jechem.2023.02.018

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
DOI: 10.1021/acsnano.5c20812

High-Throughput Computation and Machine Learning Prediction Accelerating the Design of Cathode Catalysts for Li–CO2 Batteries

Tengyu Yao, Zhenming Xu, Tingsong Hu, Kang Hu, Xueliang Cui and Laifa Shen

J. Phys. Chem. C, 2024, 128, 11534
DOI: 10.1021/acs.jpcc.4c02641

High throughput screening of single atomic catalysts with optimized local structures for the electrochemical oxygen reduction by machine learning

Hao Sun, Yizhe Li, Liyao Gao, Mengyao Chang, Xiangrong Jin, Boyuan Li, Qingzhen Xu, Wen Liu, Mingyue Zhou and Xiaoming Sun

Journal of Energy Chemistry, 2023, 81, 349
DOI: 10.1016/j.jechem.2023.02.045

Theoretical evidence of self-intercalated 2D materials for battery and electrocatalytic applications

Ke Fan, Yuen Hong Tsang and Haitao Huang

Energy Mater, 2023, 3
DOI: 10.20517/energymater.2023.43

High-output tuber crops-derived porous spherical carbons: Curved tip electric field-dependent activity for oxygen reduction catalysis

Ruixue Li, Xin Xie, Mingyue Xiao, Peng Li and Jingjun Liu

International Journal of Hydrogen Energy, 2024, 80, 788
DOI: 10.1016/j.ijhydene.2024.07.242

Boosting the electrochemical O2-to-H2O2 synthesis by revamping the FeMo catalyst with N/O co-doped surface

Ya Wang, Yitong Wang, Qingsong Dong, Tengfei Zhang, Tiantian Lu, Yulu Yang, Wenjie Wu, Qingchao Liu and Zhaomin Hao

Chemical Engineering Journal, 2023, 460, 141673
DOI: 10.1016/j.cej.2023.141673

Decoding Dual‐Functionality in N‐doped Defective Carbon: Unveiling Active Sites for Bifunctional Oxygen Electrocatalysis

Sakshi Bhardwaj, Arupjyoti Pathak, Sabuj Kanti Das, Prasenjit Das, Ranjit Thapa and Ramendra Sundar Dey

Small, 2025, 21
DOI: 10.1002/smll.202411035

Ni nanolayers deposited on Nb2CTx/CNT synergistically enhance alkaline bifunctional HER/OER catalytic activity

Zengkun You, Tian Tang, Kai Ou, Yuxiang Ni, Yudong Xia and Hongyan Wang

International Journal of Hydrogen Energy, 2026, 216, 153944
DOI: 10.1016/j.ijhydene.2026.153944