Ab initio approach to calculating activation energies as functions of electrode potential - Trial application to four-electron reduction of oxygen

被引：60

作者：

Anderson, AB ^{[1
]}

Albu, TV ^{[1
]}

机构：

[1] Case Western Reserve Univ, Dept Chem, Cleveland, OH 44106 USA

来源：

ELECTROCHEMISTRY COMMUNICATIONS | 1999年 / 1卷 / 06期

关键词：

oxygen reduction; activation energy; ab initio calculations;

D O I：

10.1016/S1388-2481(99)00039-9

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

A self-consistent ab initio approach to calculating Arrhenius activation energies for electron transfer reactions outside the Helmholtz plane and their dependences on electrode potential is introduced. The methodology is applied to the four steps of oxygen reduction to water in acidic aqueous electrolyte. (C) 1999 Elsevier Science S.A. All rights reserved.

引用

页码：203 / 206

页数：4

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