Electronic structure and photocatalytic activity of N/Mo doped anatase TiO2

The electronic structures and optical properties of N and/or Mo doped TiO2 were calculated using spin-polarized density functional theory. The results indicated that N/Mo codoped TiO2 may be a good candidate for visible light photocatalyst due to the significant band gap narrowing. Experiments exhibited that the N/Mo doping showed a strong visible light absorption and a red shift in the band gap transition in comparison with undoped TiO2, in accordance with our theoretical values. The N/Mo codoped TiO2 sample exhibited the highest photocatalytic activity for the degradation of Rhodamine B under visible light, when the Mo-doping ratio reached 1 at.%. (C) 2012 Elsevier B.V. All rights reserved.