Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (07): 1109-1112.doi: 10.3866/PKU.WHXB20070728

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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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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