A first-principles computational comparison of defect-free and disordered, fluorinated anatase TiO₂ (001) interfaces with water.

ABSTRACT: Chemical doping and other surface modifications have been used to engineer the bulk properties of materials, but their influence on the surface structure and consequently the surface chemistry are often unknown. Previous work has been successful in fluorinating anatase TiO₂ with charge balance achieved via the introduction of Ti vacancies rather than the reduction of Ti. Our work here investigates the interface between this fluorinated titanate with cationic vacancies and a monolayer of water via density functional theory based molecular dynamics. We compute the projected density of states for only those atoms at the interface and for those states that fall within 1 eV of the Fermi level for various steps throughout the simulation, and we determine that the variati

SUBMITTER: Reeves KG 

PROVIDER: S-EPMC9052303 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature