First principles study of oxygen adsorption on the anatase TiO2 (101) surface

The structural, adsorptive and electronic properties of oxygen adsorption on TiO2 (101) surface are investigated by first-principles calculation. The results show that adsorbed oxygen prefers to locate at Tisc side, the adsorption energy is relatively low. The electronic structure of surface has no significant changes after oxygen adsorption, indicating weak interaction between adsorbed oxygen and surface of TiO2. The defective (101) face is mainly formed by oxygen vacancy in the inner layer, while the oxygen vacancy in the subsurface affect the adsorption performance slightly. The adsorption site is mainly at Ti-5C for case of defective (101) face. That means the anatase TiO2 (101) face containing oxygen vacancy has the same gas adsorption mechanism as the perfect (101) face. This simulation mechanism may provide the instruction to further explore the TiO2-based thin film sensor. (C) 2014 Elsevier B.V. All rights reserved.