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Density functional–pseudopotential calculations were performed to study the effects of hydrogen doping and oxygen vacancy, both individually and together, on the electronic structure and stability of (001) surface of TiO2 in the anatase phase. Based on our calculations, O/Ti termination is the most stable one, and it appears that p-states of deep and surface O atoms and d-orbitals of surface Ti atoms have roles in the valence band and, the conduction band comes from the d-orbitals of deep Ti atoms. Although, no considerable change was seen during H doping, a mid-gap state appeared below the conduction band in the O vacancy configuration. In the framework of ab-initio atomistic thermodynamics, we argue that the anatase TiO2 prefers a defected O layer termination in the [001] direction. The obtained electronic structures indicate that H doping in the bulk creates the empty mid-gap state below the conduction band and hence decreases the band gap of the system. This phenomenon may explain the enhanced photocatalytic activity of the anatase TiO2 (001) surface after hydrogenation

Ab-initio study of hydrogen doping and oxygen vacancy at anatase TiO2 surface