First Principles Study of Adsorption and Reaction of CO on SrTiO3 (100) Surface: the Role of Surface Oxygen Vacancies
First Principles Study of Adsorption and Reaction of CO on SrTiO3 (100) Surface: the Role of Surface Oxygen Vacancies作者机构:Institute of Photonics and Photon-Technology Northwest University Xi'an 710127 College of Physics and Electronic Information Yan'an University Yan'an 716000
出 版 物:《Chinese Physics Letters》 (中国物理快报(英文版))
年 卷 期:2010年第27卷第1期
页 面:206-209页
核心收录:
学科分类:080503[工学-材料加工工程] 07[理学] 08[工学] 070203[理学-原子与分子物理] 0805[工学-材料科学与工程(可授工学、理学学位)] 0704[理学-天文学] 0702[理学-物理学]
基 金:Northwest University Graduate Innovation and Creativity Funds 陕西省自然科学基金
主 题:Cobalt Adsorption Oxygen Orientation Oriente Defects Computers
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.