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

被引：36

作者：

Wang, Youwei ^{[1
]}

Song, Erhong ^{[1
]}

Qiu, Wujie ^{[1
]}

Zhao, Xiaolin ^{[1
]}

Zhou, Yao ^{[1
]}

Liu, Jianjun ^{[1
]}

Zhang, Wenqing ^{[2
,3
]}

机构：

[1] Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China

[2] Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Guangdong, Peoples R China

[3] Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Technol, Shenzhen 518055, Guangdong, Peoples R China

来源：

PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL | 2019年 / 29卷 / 03期

基金：

中国国家自然科学基金;

关键词：

OXYGEN REDUCTION REACTION; NONPRECIOUS METAL-CATALYSTS; NITROGEN-DOPED GRAPHENE; HYDROGEN EVOLUTION; TRANSITION-METALS; EFFICIENT; IRON; PLATINUM; NITRIDE; NANOPARTICLES;

D O I：

10.1016/j.pnsc.2019.04.004

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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 structures on binding strength. The free electrons around Fermi level play an important role to determine the binding strength, which can be further influenced by electronegativity difference between single atom and nearby support atoms. This investigation can contribute to understanding the underlying mechanisms for the design of stable and active catalysts, and further provide a deep insight to the potential pathways in the research field of single-atom catalysts.

引用

页码：256 / 264

页数：9