Influence of Ag Clusters on the Electronic Structures of β-Ga₂O₃ Photocatalyst Surfaces.

ABSTRACT: In order to understand the photocatalytic carbon dioxide reduction over Ag-loaded β-Ga₂O₃ photocatalysts, first principles calculations based on density functional theory were performed on the surface model of a Ag cluster-adsorbed β-Ga₂O₃ system. The stable adsorption structures of Ag _n (n = 1 to 4) clusters on the β-Ga₂O₃ (100) surface were determined. In the electronic structure analysis, the valence states of all Ag clusters mixed with the top of the O 2p valence band of Ga₂O₃, leading the Fermi level of Ag _n /β-Ga₂O₃ to shift to the bottom of the conduction band. It was also revealed that the unoccupied states of Ag _n

SUBMITTER: Yamamoto M 

PROVIDER: S-EPMC8675022 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature