Andrea Martini, Dorottya Hursán, Janis Timoshenko, Martina Rüscher, Felix Haase, Clara Rettenmaier, Eduardo Ortega, Ane Etxebarria and Beatriz Roldan Cuenya

J. Am. Chem. Soc., 2023, 145, 17351
DOI: 10.1021/jacs.3c04826

Theoretical Understanding of Potential-Dependent Electrocatalytic CO2RR and Competition with HER upon Cobalt Single Atom Supported by Phthalocyanine Monolayer

Tao Wang, Long Zhou, Shuwei Xia and Liangmin Yu

J. Phys. Chem. C, 2023, 127, 2963
DOI: 10.1021/acs.jpcc.2c08319

Recent advances in the rational design of single-atom catalysts for electrochemical CO2 reduction

Huoliang Gu, Jing Wu and Liming Zhang

Nano Res., 2022, 15, 9747
DOI: 10.1007/s12274-022-4270-1

Ions-exchange anchoring Cu7S4 cocatalyst on K2Ti8O17 nanowires assembly for enhanced CO2 photoreduction through efficient charge separation

Ge Yang, Mengjie Lu, Jinyan Xiong and Gang Cheng

Journal of Alloys and Compounds, 2022, 909, 164792
DOI: 10.1016/j.jallcom.2022.164792

Density Functional Theory Study on NiNx (x = 1, 2, 3, 4) Catalytic Hydrogenation of Acetylene

Cuili Hou, Lihua Kang and Mingyuan Zhu

Molecules, 2022, 27, 5437
DOI: 10.3390/molecules27175437

Asymmetric Coordination Engineering of Tin Single‐Atom Catalysts Toward CO2 Electroreduction: the Crucial Role of Charge Capacity in Selectivity

Juan Zhang, Yu Wang and Yafei Li

Small, 2025, 21
DOI: 10.1002/smll.202409658

Fe-Ni bimetallic composite N-doped carbon catalyst for electrocatalytic reduction of CO2 to produce efficient and controlled syngas

Xiao Han, Ying Chang, Tingting Yue, Meilin Jia and Jingchun Jia

Journal of Alloys and Compounds, 2024, 971, 172772
DOI: 10.1016/j.jallcom.2023.172772

Two‐Dimensional Organometallic Frameworks with Pyridinic Single‐Metal‐Atom Sites for Bifunctional ORR/OER

Tianyang Liu, Yu Wang and Yafei Li

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202207110

Ni Single Atoms Embedded in Graphene Nanoribbon Sieves for High‐Performance CO2 Reduction to CO

Shilei Zhang, Pengtao Yue, Yue Zhou, Jun Li, Xun Zhu, Qian Fu and Qiang Liao

Small, 2023, 19
DOI: 10.1002/smll.202303016

Atomic interface regulation of rare-marth metal single atom catalysts for energy conversion

Ziheng Zhan, Zhiyi Sun, Zihao Wei, Yaqiong Li, Wenxing Chen, Shenghua Li and Siping Pang

Nano Res., 2024, 17, 3493
DOI: 10.1007/s12274-023-6287-5

Not One, Not Two, But at Least Three: Activity Origin of Copper Single-Atom Catalysts toward CO2/CO Electroreduction to C2+ Products

Juan Zhang, Yu Wang and Yafei Li

J. Am. Chem. Soc., 2024, 146, 14954
DOI: 10.1021/jacs.4c05669

A comprehensive overview of carbon dioxide capture: From materials, methods to industrial status

Samuel Castro-Pardo, Sohini Bhattacharyya, Ram Manohar Yadav, Ana Paula de Carvalho Teixeira, M. Astrid Campos Mata, Thibeorchews Prasankumar, Mohamad A. Kabbani, Md Golam Kibria, Tao Xu, Soumyabrata Roy and Pulickel M. Ajayan

Materials Today, 2022, 60, 227
DOI: 10.1016/j.mattod.2022.08.018

Novel Perovskite Structured Nd0.5Ba0.5Co1/3Ni1/3Mn1/3O3−δ as Highly Efficient Catalyst for Oxygen Electrode in Solid Oxide Electrochemical Cells

Shuang Zhao, Liwen Huang, Min Huang, Wen-Feng Lin and Yan Wu

ACS Appl. Mater. Interfaces, 2023, 15, 59512
DOI: 10.1021/acsami.3c14336

Boron bridged NiN4B2Cx single-atom catalyst for superior electrochemical CO2 reduction

Xiaokang Gu, Yuying Jiao, Bo Wei, Tengfei Xu, Pengbo Zhai, Yi Wei, Jinghan Zuo, Wei Liu, Qian Chen, Zhilin Yang, Feifei Zhao, Xingguo Wang, Lei Wang and Yongji Gong

Materials Today, 2022, 54, 63
DOI: 10.1016/j.mattod.2022.02.008

Pyrrolic N‐Stabilized Monovalent Ni Single‐Atom Electrocatalyst for Efficient CO2 Reduction: Identifying the Role of Pyrrolic–N and Synergistic Electrocatalysis

Ramireddy Boppella, Muthu Austeria P, Yujin Kim, Eunhyo Kim, Inae Song, Yaeeun Eom, D. Praveen Kumar, Mani Balamurugan, Eunji Sim, Do Hwan Kim and Tae Kyu Kim

Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202202351

Single‐Atom Iridium Catalysts on Covalent Frameworks: Structural Tuning for Superior Oxygen Evolution

Leila Bahri, Fekadu Tsegaye Dajan, Marshet Getaye Sendeku and Karim Harrath

Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202500045

First-Principles Insights into the Selectivity of CO2 Electroreduction over Heterogeneous Single-Atom Catalysts

Tianyang Liu, Yu Jing and Yafei Li

J. Phys. Chem. Lett., 2024, 15, 6216
DOI: 10.1021/acs.jpclett.4c01096

Potential-modulated orbital interactions determine domino CO/methanol selectivity for CO 2 electroreduction on cobalt phthalocyanine

Juan Zhang, Yu Wang and Yafei Li

Sci. Adv., 2025, 11
DOI: 10.1126/sciadv.adz9944

Axial Coordination Engineering on Fe−N−C Materials for Oxygen Reduction: Insights from Theory

Yimin Mou, Shurui Gao, Yu Wang and Yafei Li

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202402869

Probing Temperature Effect on Enhanced Electrochemical CO2 Reduction of Hydrophobic Au25(SR)18 Nanoclusters

Fang Sun, Xia Zhou, Lubing Qin, Zhenghua Tang, Likai Wang and Qing Tang

ACS Catal., 2025, 15, 4605
DOI: 10.1021/acscatal.4c05578

What is the Real Origin of the Activity of Fe–N–C Electrocatalysts in the O2 Reduction Reaction? Critical Roles of Coordinating Pyrrolic N and Axially Adsorbing Species

Xu Hu, Suya Chen, Letian Chen, Yun Tian, Sai Yao, Zhengyu Lu, Xu Zhang and Zhen Zhou

J. Am. Chem. Soc., 2022, 144, 18144
DOI: 10.1021/jacs.2c08743

M−N−C Materials for Electrochemical Reduction Reactions: Recent Strategies for Improving Electrocatalytic Activity and Stability

Moisés A. de Araújo, Andrey A. Koverga, Alan M. P. Sakita, Felipe B. Ometto, Letícia G. da Trindade and Edson A. Ticianelli

ChemCatChem, 2023, 15
DOI: 10.1002/cctc.202201594

Thermodynamic and microkinetic insights into potential-dependent competition between CO2 reduction and HER on Mo2CTx MXene

Caihong Liang, Zhonghan Zhang, Zheng Liu, Liang Wang and Yeng Ming Lam

Chemical Engineering Journal, 2025, 520, 165927
DOI: 10.1016/j.cej.2025.165927

A theoretical and experimental study on CO 2 reduction selectivity of Mo 2CT x MXene catalysts: Influence of surface termination

Caihong Liang, Zhonghan Zhang, Teddy Salim, Zhihao Yen, Daniel Yongyi Goh, Lydia Helena Wong, Zheng Liu, Liang Wang and Yeng Ming Lam

Nano Research, 2026, 19, 94907992
DOI: 10.26599/NR.2025.94907992

Uncovering the True Active Sites in Ni–N–C Catalysts for CO2 Electroreduction

Yulan Han, Yu Wei, Anubhav Goswami and Anastassia Alexandrova

J. Am. Chem. Soc., 2025, 147, 38636
DOI: 10.1021/jacs.5c12847

Theoretical High-Throughput Screening of Single-Atom CO2 Electroreduction Catalysts to Methanol Using Active Learning

Honghao Chen, Jun Yin, Jiali Li and Xiaonan Wang

Engineering, 2025, 52, 172
DOI: 10.1016/j.eng.2025.03.039

Recent advances in nickel‐based catalysts in eCO2RR for carbon neutrality

Weikang Peng, Fengfeng Li, Shuyi Kong, Chenxi Guo, Haotian Wu, Jiacheng Wang, Yi Shen, Xianguang Meng and Mingxi Zhang

Carbon Energy, 2024, 6
DOI: 10.1002/cey2.498

Stabilizing the Coordination Environment of Single-Atom Nickel Using Unexposed Nickel Nanoparticles for Enhanced Electrochemical Reduction of CO2

Chunmei Lv, Kai Huang, Hui Xu, Gangwei Sun, Hongbing Zheng, Cheng Lian, Yongzheng Zhang, Cheng Ma, Jitong Wang and Licheng Ling

ACS Sustainable Chem. Eng., 2024, 12, 11901
DOI: 10.1021/acssuschemeng.4c01776

Advances in supported Nickel single-atom catalysts for CO2 Valorization: Synthesis, applications and stability enhancement

Fathin Nasyuha Razali, Khairul Naim Ahmad, Salma Samidin, Wan Nor Roslam Wan Isahak, Muhammad Zulhaziman Mat Salleh and Siti Sarahah Sulhadi

International Journal of Hydrogen Energy, 2025, 167, 150940
DOI: 10.1016/j.ijhydene.2025.150940

How pH Affects the Oxygen Reduction Reactivity of Fe–N–C Materials

Tianyang Liu, Yu Wang and Yafei Li

ACS Catal., 2023, 13, 1717
DOI: 10.1021/acscatal.2c05540

High-throughput screening of the oxygen reduction/evolution reactions catalyst supported on covalent organic framework doped by main group metal using a constant potential method

Yu Jin, Daoxiong Wu, Wenjun Xiao, Gang Wang, Degui Wang, Jinshun Bi, Mingqiang Liu, Yan Wu, Abuduwayiti Aierken, Xuan Chen, Yaqiong Su and Xuefei Liu

International Journal of Hydrogen Energy, 2024, 94, 1435
DOI: 10.1016/j.ijhydene.2024.11.210

Geometric and Electronic Structural Engineering of Isolated Ni Single Atoms for a Highly Efficient CO2 Electroreduction

Inae Song, Yaeeun Eom, Muthu Austeria P, Da Hye Hong, Mani Balamurugan, Ramireddy Boppella, Do Hwan Kim and Tae Kyu Kim

Small, 2023, 19
DOI: 10.1002/smll.202300049

Protein-mediated synthesis of iron single atom electrocatalyst with highly accessible active sites for enhanced pH-universal oxygen reduction

Siqi Ji, Tianyang Liu, Leipeng Leng, Hongxue Liu, Jiangwei Zhang, Mingyang Zhang, Qian Xu, Junfa Zhu, Man Qiao, Yu Wang, J. Hugh Horton and Zhijun Li

Applied Catalysis B: Environmental, 2023, 320, 121987
DOI: 10.1016/j.apcatb.2022.121987

Single-atom catalysts property prediction via Supervised and Self-Supervised pre-training models

Lanjing Wang, Honghao Chen, Longqi Yang, Jiali Li, Yong Li and Xiaonan Wang

Chemical Engineering Journal, 2024, 487, 150626
DOI: 10.1016/j.cej.2024.150626

Can Metal–Nitrogen–Carbon Single-Atom Catalysts Boost the Electroreduction of Carbon Monoxide?

Tianyang Liu, Yu Wang and Yafei Li

JACS Au, 2023, 3, 943
DOI: 10.1021/jacsau.3c00026