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Updated: Dec 30, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Water structures on a Pt(111) electrode from ab initio molecular dynamic simulations for a variety of electrochemical
1Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany. sung.sakong@uni-ulm.de.
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.
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