| First Principles Study of Adsorption and Reaction of CO on SrTiO3 （100） Surface： the Role of Surface Oxygen Vacancies |
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| 引用本文： | 负江妮,张志勇,闫军锋,张富春.First Principles Study of Adsorption and Reaction of CO on SrTiO3 （100） Surface： the Role of Surface Oxygen Vacancies[J].中国物理快报,2010(1):206-209. |
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| 作者姓名： | 负江妮 张志勇 闫军锋 张富春 |
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| 作者单位： | [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 |
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| 基金项目： | Supported by the Northwest University Graduate Innovation and Creativity Funds （08YZZ47）, and the Natural Science Foum dation of Shaanxi Province （No 2009JM8013）. |
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| 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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| 关 键 词： | SrTiO3 第一原理计算 CO分子 表面氧 吸附能 反应 密度泛函理论 计算结果 |
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