| Cu(100)表面HCOO对CO2吸附的稳定作用 |
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| 引用本文： | 庞先勇,任瑞鹏,薛丽琴,王贵昌. Cu(100)表面HCOO对CO2吸附的稳定作用[J]. 物理化学学报, 2007, 23(7): 1109-1112. DOI: 10.3866/PKU.WHXB20070728 |
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| 作者姓名： | 庞先勇 任瑞鹏 薛丽琴 王贵昌 |
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| 作者单位： | College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China; College of Chemistry, Nankai University, Tianjin 300071, P. R. China |
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| 基金项目： | 国家自然科学基金;南开之星资助项目 |
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| 摘 要： | 采用广义梯度近似(GGA)的密度泛函理论(DFT)(DFT-GGA)并结合平板模型, 研究了CO2在HCOO 修饰Cu(100)表面的吸附行为. 计算结果表明, 与清洁Cu(100)表面相比较, CO2在HCOO修饰的Cu(100)表面的吸附强度增强, 其线性对称性不存在. 究其原因可归结为HCOO的存在使CO2分子带有部分极性, 从而使其与Cu(100)表面的作用增强.
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| 关 键 词： | DFT-GGA 平板模型 共吸附 CO2 HCOO Cu(100)表面 |
| 收稿时间： | 2006-10-13 |
| 修稿时间： | 2006-10-132007-06-15 |
The Stabilization of Adsorbed Carbon Dioxide by Formate on Cu(100) Surface |
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| PANG Xian-Yong,REN Rui-Peng,XUE Li-Qin,WANG Gui-Chang. The Stabilization of Adsorbed Carbon Dioxide by Formate on Cu(100) Surface[J]. Acta Physico-Chimica Sinica, 2007, 23(7): 1109-1112. DOI: 10.3866/PKU.WHXB20070728 |
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| Authors: | PANG Xian-Yong REN Rui-Peng XUE Li-Qin WANG Gui-Chang |
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| Affiliation: | College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China; College of Chemistry, Nankai University, Tianjin 300071, P. R. China |
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| Abstract: | The co-adsorption of CO2 and HCOO on Cu(100) surface was studied by the first-principle DFT-GGA calculations. The calculated stabilization energy of CO2 by co-adsorbed HCOO was -11.10 kJ·mol-1, which was quite close to the experimental TPD result. The main contribution to the stabilization energy of CO2 came from the strong induced effect of HCOO on the adjacent adsorbed CO2 which increased the interaction of“dipolar CO2”with the Cu (100). Moreover, the co-adsorbed HCOO broke the linear symmetry of adsorbed CO2 due to its induced effect and thus enhanced the reaction rate of formate synthesis fromCO2/H2 gas feed. |
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| Keywords: | DFT-GGA CO2 HCOO |
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