Near-Surface Hydrogen Species Tune the Selectivity of Chemical Reactions on Metal Oxide Surfaces.

ABSTRACT: Upon interaction with H₂, metal oxides can be reduced. Such a reduction may consequently alter their interactions as well as the evolution of hydrogen species on metal oxide surfaces. However, this has not been thoroughly and precisely studied on the atomic scale. Accordingly, systematic density functional theory (DFT) calculations were performed on a representative metal-oxide catalyst surface, namely β-Ga₂O₃(100). It was found that oxygen vacancy clusters can readily form upon reduction and that such vacancy clusters enable the infiltration of surface hydrogen species into the near-surface region. The calculated relative population of near-surface hydrogen species reaches approximately 5% under typical experimental conditions for hydrogenation and dehydro

SUBMITTER: Chu YC 

PROVIDER: S-EPMC12728764 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature