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Free keywords:
Chemical bonds; Density functional theory; Electrochemical electrodes; Molecular dynamics, Co-adsorption; Electrochemical conditions; Electrode potentials; Intuitive modeling; Liquid water; Molecular dynamics simulations; Upper limits; Water bonding, Phase interfaces
Abstract:
Density functional theory molecular dynamics simulations of H-covered Pt(111)-H2O interfaces reveal that, in contrast to common understanding, H2O coadsorption has a significant impact on the electrode potential of and plays a major role in determining the stability of H adsorbates under electrochemical conditions. Based on these insights, we explain the origin behind the experimentally observed upper limit of H coverage well below one monolayer and derive a chemically intuitive model for metal-water bonding that explains an unexpectedly large interaction between coadsorbed water and adsorbates. © 2021 authors.
