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

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 TiO with charge balance achieved 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 density functional theory based molecular dynamics.