Issue 19, 2020

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

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

Article information

Article type
Paper
Submitted
05 Dec. 2019
Accepted
17 Janv. 2020
First published
17 Janv. 2020

Phys. Chem. Chem. Phys., 2020,22, 10431-10437

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, 22, 10431 DOI: 10.1039/C9CP06584A

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