Electronic Structure of the Au Nanoparticle-TiO₂ Heterojunction: Influence of Nanoparticle Size, Shape, Oxygen Vacancies, and Temperature.

ABSTRACT: The electronic structure of the gold nanoparticle-titanium dioxide (AuNP-TiO₂) heterojunction plays a critical role for charge transfer and recombination dynamics that underpin its photocatalytic function. However, building a representative model to capture the key physics remains a significant challenge. Here, we investigate the influence of the AuNP size and shape, as well as oxygen vacancy (V_O) defects at the anatase-phase TiO₂ (101) surface and the temperature of the heterojunction, on its interfacial electronic properties. Using density functional theory (DFT), we compare the closed-shell Au₂₀ and open-shell Au₁₉ clusters interfaced with pristine and V_O defect TiO₂ surfaces. We find that the presence of a V

SUBMITTER: Mora Perez C 

PROVIDER: S-EPMC12720240 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature