物理化学学报 >> 2007, Vol. 23 >> Issue (07): 1109-1112.doi: 10.3866/PKU.WHXB20070728

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Cu(100)表面HCOO对CO2吸附的稳定作用

庞先勇; 任瑞鹏; 薛丽琴; 王贵昌   

  1. 太原理工大学化学化工学院, 太原 030024; 南开大学化学学院, 天津 300071
  • 收稿日期:2006-10-13 修回日期:2007-06-15 发布日期:2007-07-03
  • 通讯作者: 庞先勇; 王贵昌 E-mail:pangxy_tyut@126.com;wangguichang@nankai.edu.cn

The Stabilization of Adsorbed Carbon Dioxide by Formate on Cu(100) Surface

PANG Xian-Yong; REN Rui-Peng; XUE Li-Qin; WANG Gui-Chang   

  1. 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
  • Received:2006-10-13 Revised:2007-06-15 Published:2007-07-03
  • Contact: PANG Xian-Yong;WANG Gui-Chang E-mail:pangxy_tyut@126.com;wangguichang@nankai.edu.cn

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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.

关键词: DFT-GGA, 平板模型, 共吸附, CO2, HCOO, Cu(100)表面

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.

Key words: DFT-GGA, Slab model, Co-adsorption, CO2, HCOO, Cu(100) surface

MSC2000: 

  • O641