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The supercells of pure anatase TiO2, nitrogen and/or vanadium doping anatase TiO2 were calculated by first-principles with the plane-wave ultrasoft pesudopotentials method. The effects of different ions doping on the crystal structure, electronic structure, optical properties and photocatalytic activity were investigated by means of the calculational data. At the same time realizing visible-light response, nitrogen and vanadium codoping TiO2 photocatalysts have strong redox potential, and its photocatalytic efficiency would be remarkably improved due to enhancement of electron–hole pairs’ separation. The conclusions would have important significance for understanding and further developing of TiO2 photocatalyst that are activity under visible-light irradiation. [ABSTRACT FROM AUTHOR]