A first principles study of the oxygen reduction reaction mechanism on porous Ag and Ag-TM nanostructure

被引：0

作者：

Fu, Kejiang ^{[1
,2
]}

Wu, Jingjing ^{[1
,2
]}

Tang, Xin ^{[1
,2
]}

机构：

[1] Guilin Univ Technol, Key Lab New Proc Technol Nonferrous Met & Mat, Minist Educ, Guilin 541004, Peoples R China

[2] Guilin Univ Technol, Coll Mat Sci & Engn, Guilin 541004, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2024年 / 392卷

关键词：

ORR; Porous Ag; DFT; TM dop; SCANNING ELECTROCHEMICAL MICROSCOPY; TOTAL-ENERGY CALCULATIONS; ORR ACTIVITY; CO; ELECTROCATALYSTS; PERFORMANCE; CATALYSTS; SIZE; PD; SURFACES;

D O I：

10.1016/j.ssc.2024.115665

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Porous Ag has good electron conductivity and is one of the typical oxygen reduction reaction(ORR) catalysts. In order to investigate the mechanism of porous Ag for ORR, the relaxed structure and detailed partial density of states are determined using density-functional theory. Among multiple possible active sites, the overpotential of porous Ag is 0.50 V, which is better than that of Ag (111) at 0.62 V. After doping Pt and Pd, the overpotentials are 0.47 V and 0.49 V, respectively. Furthermore, the introduction of a transition metal has led to changes in the charge distribution on the catalyst surface, which has resulted in improved catalytic performance. By investigating the synergistic effects between doped transition metals and ORR intermediates, this can facilitate the development of catalysts with higher activity and better stability.

引用

页数：7

共 43 条

[21] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].