Prospect of Activating a Photocatalyst by Sunlight - A Quantum Chemical Study of Isomorphically Substituted Titania

DV-X(alpha) calculations indicated the possibility of shifting the absorption edge of titania to the sunlight region by isomorphic substituting of a transition metal cation for a titanium ion. Among the cations addressed here, Ni3+ and V5+ reduced the band gap most effectively. The efficiency of the reduction by the substituting cation increased as the radius of the cation decreased.