Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations
Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations
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DOI：
10.1149/2.003408jes
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发表时间：
2014-01-01
影响因子：
3.9
通讯作者：
Roman, Tanglaw
中科院分区：
文献类型：
--
作者：
Gross, Axel;Gossenberger, Florian;Roman, Tanglaw
水在金属电极上的结构是基于第一性原理计算。特别强调了水-金属和水-水相互作用之间的竞争作为结构决定因素。因此，我们要讨论的问题是，金属表面上的水是冰状的还是液体状的。液相的正确描述需要进行热平均。这是通过将第一性原理电子结构计算与分子动力学模拟相结合来完成的。本文综述了近年来关于水在平板电极、阶梯电极和预涂金属电极上的研究，并提出了一些新的研究结果。(C)2014年电化学学会。All rights reserved.
The structure of water on metal electrodes is addressed based on first-principles calculations. Special emphasis is placed on the competition between water-metal and water-water interaction as the structure determining factors. Thus the question will be discussed whether water at metal surfaces is ice- or rather liquid-like. The proper description of liquid phases requires to perform thermal averages. This has been done by combining first-principles electronic structure calculations with molecular dynamics simulations. After reviewing recent studies about water on flat, stepped and pre-covered metal electrodes, some new results will be presented. (C) 2014 The Electrochemical Society. All rights reserved.