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.