First-Principles Study on the Phase Transformation of V4+-Doped TiO2 from Anatase to Rutile

First-principles simulation was carried out to study the phase transformation of vanadium doped TiO2 from anatase to rutile based on Ti5O10 cluster model. The Ti5O10 cluster models of anatase and rutile and corresponding V4+ isomorphous replaced cluster models were calculated to study the change of total energy, the ways of angular distortion, the change of frontier orbitals and the Ti4+ in the model preferentially substituted by V4+. The calculation results reflect that the V2O4 species, which has a rutile-like structure, can promote the phase transition from anatase to rutile. The single α electron in Ti4VO10 cluster model makes change to the frontier orbitals and the uneven contribution of electrons in valence shell may be the force driving the angular distortion in anatase lattice to rutile-like structure.