Ab initio and classical molecular dynamics studies of electrode reactions

被引：12

作者：

Hartnig, C ^{[1
]}

Vassilev, P ^{[1
]}

Koper, MTM ^{[1
]}

机构：

[1] Eindhoven Univ Technol, Schuit Inst Catalysis, Lab Inorgan Chem & Catalysis, NL-5600 MB Eindhoven, Netherlands

来源：

ELECTROCHIMICA ACTA | 2003年 / 48卷 / 25-26期

关键词：

molecular dynamics; electrode reactions; density functional theory; electron transfer;

D O I：

10.1016/S0013-4686(03)00508-5

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

A brief overview is given of some recent applications from our group of classical molecular dynamics (MD) and ab initio molecular dynamics (AIMD) simulations to the study of electrode reactions. Classical MD simulations are used to study solvent reorganization in outer-sphere electron transfer (ET) reactions, the first step in the oxygen reduction reaction, and ion transfer. AIMD simulations are used to study the structure of a water-vapor interface, and the mobility of solvated OH species on a Rh(111) surface by a proton transfer reaction between surface-bonded OH and a neighboring water molecule. (C) 2003 Elsevier Ltd. All rights reserved.

引用

页码：3751 / 3758

页数：8

共 33 条

[11]

Jensen F., 1999, INTRO COMPUTATIONAL

[12]

Koper MTM, 2003, CATALYSIS AND ELECTROCATALYSIS AT NANOPARTICLE SURFACES, P1

[13]

KOPER MTM, 2002, MOD ASPECT ELECTROC, V36, P51

[14] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].