First Principles Study of Adsorption and Reaction of CO on SrTiO3 （100） Surface： the Role of Surface Oxygen Vacancies  

作　　者：负江妮 张志勇 闫军锋 张富春 

机构地区：[1]Institute of Photonics and Photon-Technology, Northwest University, Xi'an 710127 [2]College of Physics and Electronic Information, Yan'an University, Yan'an 716000

出　　处：《Chinese Physics Letters》2010年第1期206-209,共4页中国物理快报（英文版）

摘　　要：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 0.3245eV for defect-CO and defect-OC orientations, respectively. Particularly the C-O bond is elongated by about 0.1285 ？ 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.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 0.3245eV for defect-CO and defect-OC orientations, respectively. Particularly the C-O bond is elongated by about 0.1285 ？ 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.

分 类 号：O561.3[理学—原子与分子物理] TQ174.758[理学—物理]