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基于从头算分子动力学模拟的Pt(111)电极上各种电化学条件下的水结构。

Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical conditions.

作者信息

Sakong Sung, Groß Axel

机构信息

Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany.

Institute of Theoretical Chemistry, Ulm University, and Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage, 89069 Ulm, Germany.

出版信息

Phys Chem Chem Phys. 2020 May 20;22(19):10431-10437. doi: 10.1039/c9cp06584a.

Abstract

A structural analysis of solvating water layers on a Pt(111) electrode has been performed based on extensive ab initio molecular dynamics simulations. We have emulated different electrochemical conditions by varying the concentration of hydrogen ions in the water layers, which effectively corresponds to a variation in the electrode potential. We present a detailed analysis of the arrangement and orientation of the water molecules and also address their mobility in the solvation layer.

摘要

基于大量的从头算分子动力学模拟,对Pt(111)电极上的溶剂化水层进行了结构分析。我们通过改变水层中氢离子的浓度来模拟不同的电化学条件,这实际上相当于电极电位的变化。我们对水分子的排列和取向进行了详细分析,并探讨了它们在溶剂化层中的迁移率。

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