Ab initio molecular dynamics simulation of redox reactions in solution

被引：34

作者：

Blumberger, J

Tateyama, Y

Sprik, M ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

[2] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2005年 / 169卷 / 1-3期

关键词：

ab initio molecular dynamics; redox reactions; Marcus theory;

D O I：

10.1016/j.cpc.2005.03.059

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A recently developed ab initio molecular dynamics method for the simulation of electrochemical half reactions is placed in the context of commonly accepted pictures of electrode processes and the related Marcus theory of heterogeneous electron transfer. Viewing our computational approach from this perspective we comment on a number of more technical aspects of the method. (c) 2005 Elsevier B.V. All rights reserved.

引用

收藏

页码：256 / 261

页数：6

相关论文

共 11 条

[1] Free energy of oxidation of metal aqua ions by an enforced change of coordination [J].

Blumberger, J ;

Sprik, M .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (21) :6529-6535

[2] Electronic structure and solvation of copper and silver ions: A theoretical picture of a model aqueous redox reaction [J].

Blumberger, J ;

Bernasconi, L ;

Tavernelli, I ;

Vuilleumier, R ;

Sprik, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (12) :3928-3938

[3]

BLUMBERGER J, 2005, IN PRESS J PHYS CHEM

[4] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[5]

F Allen J Bard L.R., 2001, Electrochemical Methods: Fundamentals and Applications

[6] Solvent reorganization in electron and ion transfer reactions near a smooth electrified surface: a molecular dynamics study [J].

Hartnig, C ;

Koper, MTM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (32) :9840-9845

[7] ON THE THEORY OF OXIDATION-REDUCTION REACTIONS INVOLVING ELECTRON TRANSFER .1. [J].

MARCUS, RA .

JOURNAL OF CHEMICAL PHYSICS, 1956, 24 (05) :966-978

[8] ELECTRON-TRANSFER REACTIONS IN CHEMISTRY - THEORY AND EXPERIMENT [J].

MARCUS, RA .

REVIEWS OF MODERN PHYSICS, 1993, 65 (03) :599-610

[9] ON THEORY OF ELECTRON-TRANSFER REACTIONS .6. UNIFIED TREATMENT FOR HOMOGENEOUS AND ELECTRODE REACTIONS [J].

MARCUS, RA .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (02) :679-&

[10]

TATEYAMA Y, UNPUB J CHEM PHYS