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.%.

DOS plots for pure and 2 N/Mo-codoped TiO2; kinetic photodegradation curves for Rhodamine B by different kinds of TiO2.Figure optionsDownload as PowerPoint slideHighlights
► The hybridized N 2p and Mo 4d states are formed in the valence band edge.
► N/Mo doped TiO2 causes a much more effective band gap narrowing than pure TiO2.
► N/Mo doped TiO2 exhibits the highest photocatalytic activity under visible light.