期刊
CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
卷 9, 期 1-2, 页码 49-65出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.cossms.2006.03.007
关键词
electrochemistry; electron transfer; ion transfer; molecular dynamics simulations; electrocatalysis; density functional theory; metal/water interactions; interfaces; methanol fuel cell; oxygen reduction; ab initio quantum mechanics
A review describing recent developments in the theoretical description of molecular and atomic interactions occurring at the interface between an aqueous solution and a metal surface. The effect of solvent upon reaction kinetics and thermodynamics is the result of steric, as well as electrostatic participation. We describe theoretical developments in the description of isolated, film, cluster and condensed phase models of water molecules on metal surfaces, electron and ion transfer between adsorbed and solution particles and the metal surface, chemical transformations of water on metal surfaces, and theoretical investigations of catalytic and electrocatalytic processes at the metal/water interface. (c) 2006 Elsevier Ltd. All rights reserved.
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