Electronic Structure and Interfacial Hole Transfer in a Di-Rhodium Photocatalyst on a p‑Type NiO Electrode.

ABSTRACT: Dye-sensitized photoelectrochemical cells are a promising route for solar-driven hydrogen production, using molecular dyes to generate electron-hole pairs that drive electrochemical reactions. A key challenge is achieving efficient charge transfer among the sensitizer, electrode, and catalyst. Paddlewheel dirhodium (DiRh) complexes have recently emerged as effective single-molecule photocatalysts, showing high activity when anchored to nickel oxide (NiO) electrodes for hydrogen evolution under red light. Here, we employ density functional theory (DFT) and projection-operator diabatization (POD) analysis to investigate the electronic structure of DiRh, its interaction with NiO, and the mechanisms of interfacial hole transfer. Our results show that DiRh binds strongly to NiO through stable m

SUBMITTER: Fasulo F 

PROVIDER: S-EPMC12599078 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature