Impact of Water Coadsorption on the Electrode Potential of H-Pt(1 1 1)-Liquid Water Interfaces

Phys Rev Lett. 2021 Apr 23;126(16):166802. doi: 10.1103/PhysRevLett.126.166802.

Abstract

Density functional theory molecular dynamics simulations of H-covered Pt(111)-H_{2}O interfaces reveal that, in contrast to common understanding, H_{2}O 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.