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

文献情報

出版日 2020-01-17

DOI 10.1039/C9CP06584A

インパクトファクター 3.676

著者

Sung Sakong, Axel Groß

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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