Unraveling the Origin of the Repulsive Interaction between Hydrogen Adsorbates on Platinum Single-Crystal Electrodes.

ABSTRACT: Hydrogen adsorption on platinum (Pt) single-crystal electrodes has been studied intensively in both experiments and computations. Yet, the precise origin and nature of the repulsive interactions observed between hydrogen adsorbates (H_ads) have remained elusive. Here, we use first-principles density functional theory calculations to investigate in detail the interactions between H_ads on Pt(111), Pt(100), and Pt(110) surfaces. The repulsive interaction between H_ads on Pt(111) is deconvoluted into three different physical contributions, namely, (i) electrostatic interactions, (ii) surface distortion effect, and (iii) surface coordination effect. The long-range electrostatic interaction, which is generally considered the most important source of repulsive inter

SUBMITTER: Liu J 

PROVIDER: S-EPMC11403660 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature