We have systematically studied the photocatalytic mechanisms of nitrogen doping in anatase TiO2using first-principles calculations based on density functional theory, employing HubbardU(8.47 eV) on-site correction. The impurity formation energy, charge density, and electronic structure properties of TiO2supercells containing substitutional nitrogen, interstitial nitrogen, or oxygen vacancies were evaluated to clarify the mechanisms under visible light. According to the formation energy, a substitutional N atom is better formed than an interstitial N atom, and the formation of an oxygen vacancy in N-doped TiO2is easier than that in pure TiO2. The calculated results have shown that a significant band gap narrowing may only occur in heavy nitrogen doping. With light nitrogen doping, the photocatalysis under visible light relies on N-isolated impurity states. Oxygen vacancies existence in N-doped TiO2can improve the photocatalysis in visible light because of a band gap narrowing and n-type donor states. These findings provide a reasonable explanation of the mechanisms of visible light photocatalysis in N-doped TiO2.
Band Gap Tuning of Photo Fenton-like Fe3O4/C Catalyst through Oxygen Vacancies for Advanced Visible Light Photocatalysis
