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