OH formation and H₂ adsorption at the liquid water-Pt(111) interface.

ABSTRACT: The liquid water-Pt(111) interface is studied with constant temperature ab initio molecular dynamics to explore the importance of liquid water dynamics of catalytic reactions such as the oxygen reduction reaction in PEM fuel cells. The structure and energetics of hydroxyls formed at the liquid water-Pt(111) interface are found to be significantly different from those of the hydroxyl formed on a bare Pt(111) surface and the hydroxyl formed on a Pt(111) surface with a static water layer. We identify 1/12 ML *OH, 5/12 ML *OH and 2/3 ML *OH as particularly stable hydroxyl coverages in highly dynamic liquid water environments, which - contrary to static water-hydroxyl models - contain adjacent uncovered Pt sites. Atomic surface oxygen is found to be unstable in the presence of liquid wat

SUBMITTER: Kristoffersen HH 

PROVIDER: S-EPMC6143996 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature