Study on Photocatalytic Properties of Zn‐Doped, N‐Doped, and (Zn, N) Co‐Doped Anatase TiO₂: A DFT+U Calculation

Abstract In this work, the electronic structure and photocatalytic performance of anatase TiO 2 and its doping system were researched using the DFT + U approach, and the mechanism of the influence of doping elements Zn and N on the photocatalytic performance of TiO 2 was investigated. The calculated results reveal that the lattice of TiO 2 is clearly deformed following the doping of metal or nonmetal atoms, with impurity energy levels appearing near the top of the valence band, forming acceptor energy levels, and the band gap of the doped system is lowered. The narrowing of the band gap width implies that doped Zn and N elements may overcome the disadvantage of a high recombination rate of photo‐generated electron hole pairs, and the absorption edge shifts red. In addition, the calculation results of the optical parameters of the system prove that the doping system enhances the photocatalytic activity of TiO 2 by expanding the photo response spectrum of TiO 2 . Finally, to explore the thermal stability of the system, molecular dynamics calculations were performed, and the results indicate that the system remains stable after operating at 300 K for 10 ps.