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

First Principles Study of Adsorption and Reaction of CO on SrTiO3 (100) Surface: the Role of Surface Oxygen Vacancies. J.N.Yun, Z.Y.Zhang, J.F.Yan, F.C.Zhang: Chinese Physics Letters, 2010, 27[1], 017101