Formation of New Phases to Improve the Visible-Light Photocatalytic Activity of Tio2 (B) Via Introducing Alien Elements

Designing highly efficient photocatalysts using first-principles calculations is an urgent challenge. In this work, the potential structures of doped bronze TiO2 were systematically designed and screened using cluster expansion (CE) and first-principles calculations. The ordered TiPtO4 phase, which can be fabricated by substituting the Ti cations in bronze TiO2 with Pt, is predicted to be a promising visible light responsive photocatalyst with excellent thermodynamic stability. Further calculations suggest that TiPtO4 is a semiconductor with a suitable band gap (1.96 eV) for the absorption of visible light and appropriate band edge positions relative to the redox potential of water splitting. This work not only reports a potential highly efficient material for photocatalysis but also sheds light on the design and rationalization of this new photocatalyst using first-principles calculations.