Theoretical study of the rutile based semiconductor with visible-light responsive photocatalytic activity for water splitting

The cluster expansion formalism combined with the accurate first-principles calculations were performed to investigate the stabilities, the electronic structures and the optical absorption of the rutile based semiconductor TiPt7O16. Our comprehensive calculations have predicted that TiPt7O16 is the most stable structure among the hundreds of the configurations of Pt substituted rutile TiO2 (Ti1-xPtxO2 (R), x = 0-1). More importantly, the accurate HSE06 calculations indicate that TiPt7O16 is a potential visible-light responsible photocatalyst with the band gap of 1.70 eV. In addition, the Pt-terminated (010) and Ti & Pt-terminated (011) surfaces are suitable for catalyzing the overall water splitting, due to their band edges span over the required redox potential.