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

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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.

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

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Article information


Submitted
05 Dec 2019
Accepted
17 Jan 2020
First published
17 Jan 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

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

S. Sakong and A. Groß, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP06584A

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