Revealing the photocatalytic dissociation of water molecules on rutile TiO₂ surface <i>via</i> hybrid functional based linear response time-dependent density functional theory.

ABSTRACT: Rutile TiO₂ shows great potential for photocatalytic water (H₂O) splitting into oxygen (O₂) and hydrogen peroxide (H₂O₂). However, the mechanism of surface water oxidation on rutile TiO₂ remains unclear, involving complex ground-state thermal catalysis and excited-state photocatalysis processes. Here, by using linear response time-dependent density functional theory (LR-TDDFT), we investigate H₂O oxidation at both the ground-state and excited-state levels. Our results show that O₂ formation is thermocatalytic and occurs at room temperature, while H₂O₂ desorption is driven by photogenerated holes, requiring light to overcome a high-energy barrier, which agrees with experiments showi

SUBMITTER: Wang L 

PROVIDER: S-EPMC12371566 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature