First-Principles Study on the Surface Structure and Properties of Anatase {101} TiO2 Modified with La and Y

First-principles calculations based on density functional theory (DFT) were performed to probe the effects of La and/or Y deposition on the electronic structure and optical properties of the anatase {101} TiO2. The adsorption energies, the band structures and the density of states were calculated to analyze the energetic properties and electronic structures of anatase {101} TiO2 modified with La and Y doped. It indicated that La, Y-codoped TiO2 photocatalysts have strong redox potential and its photocatalytic efficiency would be improved remarkably due to hybrid effect of impurity atom states overlap with O 2p and Ti 3d states and shallow donor energy levels secondary excitation. It would be important significance for understanding photocatalytic mechanism and further developing new photocatalysts based TiO2 that are activity under visible-light irradiation.