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

被引:59
作者
Anderson, AB [1 ]
Albu, TV [1 ]
机构
[1] Case Western Reserve Univ, Dept Chem, Cleveland, OH 44106 USA
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
收藏
页码:203 / 206
页数:4
相关论文
共 38 条
  • [1] Anderson A., UNPUB
  • [2] Quantum chemical approach to redox reactions including potential dependence: Application to a model for hydrogen evolution from diamond
    Anderson, AB
    Kang, DB
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (29) : 5993 - 5996
  • [3] ANDERSON AB, 1992, P ELECTROCHEM SOC, V92, P434
  • [4] Biloul A, 1996, J APPL ELECTROCHEM, V26, P1139
  • [5] A theoretical study of the electrochemical reduction of oxygen
    Bockris, JO
    Abdu, R
    [J]. JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 1998, 448 (02): : 189 - 204
  • [6] BOCKRIS JOM, 1993, SURFACE ELECTROCHEMI, P78
  • [7] BOCKRIS JOM, 1993, SURFACE ELECTROCHEMI, pCH4
  • [8] The selectivity of oxygen reduction by pyrolysed iron porphyrin supported on carbon
    Bouwkamp-Wijnoltz, AL
    Visscher, W
    van Veen, JAR
    [J]. ELECTROCHIMICA ACTA, 1998, 43 (21-22) : 3141 - 3152
  • [9] Electrocatalytic reduction of dioxygen by diruthenium cofacial diporphyrins axially-bound to a gold-supported, self-assembled monolayer
    Collman, JP
    Ennis, MS
    Offord, DA
    Chng, LL
    Griffin, JH
    [J]. INORGANIC CHEMISTRY, 1996, 35 (07) : 1751 - &
  • [10] MECHANISM OF OXYGEN ELECTROREDUCTION AT POLYPYRROLE ELECTRODES MODIFIED BY COBALT PHTHALOCYANINE
    COUTANCEAU, C
    CROUIGNEAU, P
    LEGER, JM
    LAMY, C
    [J]. JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 1994, 379 (1-2): : 389 - 397