The Influence of the Oxygen Vacancies on the Pt/TiO2 Single-atom Catalyst – a DFT Study

Abstract The titanium dioxide (TiO 2 ) surface is suitable as a substrate for single-atom catalysts(SACs). As a common defect on TiO 2 , oxygen vacancies may have a significant impact on the adsorption and activity of the adatoms. This work aims to investigate whether titanium dioxide containing surface oxygen vacancies is more suitable as a base material for SACs. This paper calculates the changes in the adsorption energy of Pt atom and the energy of the d-band center on the perfect surface and the surface containing oxygen vacancies. Concerning the perfect surface, the surface containing oxygen vacancies fixes the Pt atom more firmly, and increases the center energy of the d-band of Pt, thereby improving the performance of Pt atom as SACs. Consequently, the (110) surface of Rutile TiO 2 with oxygen vacancies may be the best substrate for SACs.