Recent advances in the theoretical studies on the electrocatalytic CO2 reduction based on single and double atoms

Frontiers in Chemistry

Chemistry

You Zhang¹  Xi Li¹  Yongyong Cao¹  Hanfeng Lu²  Hongjie Huang³  Yuxiao Meng³ 

[1] College of Biological Chemical Science and Engineering, Jiaxing University, Jiaxing, Zhejiang, China;State Key Laboratory Breeding Base of Green−Chemical Synthesis Technology, College of Chemical Engineering, Institute of Industrial Catalysis, Zhejiang University of Technology, Hangzhou, China;State Key Laboratory Breeding Base of Green−Chemical Synthesis Technology, College of Chemical Engineering, Institute of Industrial Catalysis, Zhejiang University of Technology, Hangzhou, China;College of Biological Chemical Science and Engineering, Jiaxing University, Jiaxing, Zhejiang, China;

关键词: single-atom catalysts;    double-atom catalysts;    theoretical calculations;    CORR;    electrode potential;    solvent effect;   

DOI  :  10.3389/fchem.2023.1172146

 received in 2023-02-23, accepted in 2023-03-13,  发布年份 2023

来源: Frontiers

【 摘 要 】

Excess of carbon dioxide (CO2) in the atmosphere poses a significant threat to the global climate. Therefore, the electrocatalytic carbon dioxide reduction reaction (CO2RR) is important to reduce the burden on the environment and provide possibilities for developing new energy sources. However, highly active and selective catalysts are needed to effectively catalyze product synthesis with high adhesion value. Single-atom catalysts (SACs) and double-atom catalysts (DACs) have attracted much attention in the field of electrocatalysis due to their high activity, strong selectivity, and high atomic utilization. This review summarized the research progress of electrocatalytic CO2RR related to different types of SACs and DACs. The emphasis was laid on the catalytic reaction mechanism of SACs and DACs using the theoretical calculation method. Furthermore, the influences of solvation and electrode potential were studied to simulate the real electrochemical environment to bridge the gap between experiments and computations. Finally, the current challenges and future development prospects were summarized and prospected for CO2RR to lay the foundation for the theoretical research of SACs and DACs in other aspects.

【 授权许可】

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Copyright © 2023 Meng, Huang, Zhang, Cao, Lu and Li.