Water structures on a Pt(111) electrode from <i>ab initio</i> molecular dynamic simulations for a variety of electrochemical conditions
Sung Sakong, Axel Groß
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.
Topics & Concepts
ElectrochemistryElectrodeAb initioMolecular dynamicsComputational chemistryChemical physicsChemistryAb initio quantum chemistry methodsMaterials scienceMoleculePhysical chemistryOrganic chemistryElectrocatalysts for Energy ConversionElectrochemical Analysis and ApplicationsFuel Cells and Related Materials