First Principles Study of Adsorption and Reaction of CO on SrTiO ₃ (100) Surface: the Role of Surface Oxygen Vacancies

Abstract

The adsorption and reaction of CO on SrTiO3 (100) surface with and without surface oxygen vacancy are investigated by the first-principles calculation based on the density functional theory. The calculated results reveal that the oxygen vacancy site prefers to the activation of the C-O bond. The adsorption energies increase to 1.0855 and 0.3245 eV for defect-CO and defect-OC orientations, respectively. Particularly the C-O bond is elongated by about 0.1285 Å in the defect-OC orientation compared with that in the Ti-OC one without surface oxygen vacancies. There is predominantly a chemisorption mechanism between the CO molecule and the surface in the defect-CO orientation.