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.
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