Recent progress in theoretical and computational investigations of structural stability and activity of single-atom electrocatalysts

• Published in: Progress in natural science Vol. 29; no. 3; pp. 256 - 264
• Main Authors: Wang, Youwei, Song, Erhong, Qiu, Wujie, Zhao, Xiaolin, Zhou, Yao, Liu, Jianjun, Zhang, Wenqing
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.06.2019; State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China%Department of Physics and Shenzhen Institute for Quantum Science&Technology, Southern University of Science and Technology, Shenzhen, Guangdong 518055, China

This review has been made an attempt to seek some observed descriptors to comprehensively optimize structural stability and catalytic activity of single-atom catalysts. Electronic structure analysis can reveal the underlying mechanisms of atomic phy-chemical properties and local coordination structu...