| A DFT Study of CO Adsorption on the Cu2O（111） Surface with Oxygen Vacancy |
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| 引用本文： | 孙宝珍,陈文凯,李奕,陆春海.A DFT Study of CO Adsorption on the Cu2O（111） Surface with Oxygen Vacancy[J].结构化学,2009,28(3):311-314. |
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| 作者姓名： | 孙宝珍 陈文凯 李奕 陆春海 |
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| 作者单位： | SUN Bao-Zhen,CHEN Wen-Kai,LI Yi(Department of Chemistry, Fuzhou University, Fuzhou 350108, China);LU Chun-Hai(China Academy of Engineering Physics, Mianyang 621900, China)
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| 基金项目： | 国家自然科学基金，NCETFJ |
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| 摘 要： | First-principles calculations based on density functional theory （DFr） and the generalized gradient approximation （GGA） have been used to study the adsorption of CO molecule on the Cu2O（111） oxygen-vacancy surface. Calculations indicate that the C-O bond is weakened upon adsorption compared with that over perfect surface. In addition, with the density increase of the defective sites, the adsorption energies of the defect-CO configuration increase whereas the C-O bond nearly remains constant.
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| 关 键 词： | 密度泛函理论 CO吸附 氧化亚铜 表面 氧空位 第一原理计算 广义梯度近似 二氧化碳 |
A DFT Study of CO Adsorption on the Cu_2O(111) Surface with Oxygen Vacancy |
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| SUN Bao-Zhen,CHEN Wen-Kai,LI Yi,LU Chun-Hai.A DFT Study of CO Adsorption on the Cu_2O(111) Surface with Oxygen Vacancy[J].Chinese Journal of Structural Chemistry,2009,28(3):311-314. |
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| Authors: | SUN Bao-Zhen CHEN Wen-Kai LI Yi LU Chun-Hai |
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| Institution: | 1. Department of Chemistry, Fuzhou University, Fuzhou 350108, China
2. China Academy of Engineering Physics, Mianyang 621900, China |
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| Abstract: | First-principles calculations based on density functional theory (DFT) and the generalized gradient approximation (GGA) have been used to study the adsorption of CO molecule on the Cu2O(111) oxygen-vacancy surface. Calculations indicate that the C-O bond is weakened upon adsorption compared with that over perfect surface. In addition, with the density increase of the defective sites, the adsorption energies of the defect-CO configuration increase whereas the C-Obond nearly remains constant. |
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| Keywords: | Cu2O(111) first-principles calculations oxygen vacancy adsorption carbon monoxide |
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