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.

Keywords: DFT-GGA   Slab model   Co-adsorption   CO2   HCOO   Cu(100) surface  
Received: 2006-10-13 Accepted: 2007-06-15 Publication Date (Web): 2007-06-18
Corresponding Authors: PANG Xian-Yong;WANG Gui-Chang Email: pangxy_tyut@126.com;wangguichang@nankai.edu.cn


Cite this article: 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 Phys. -Chim. Sin., 2007,23 (07): 1109-1112.    doi: 10.3866/PKU.WHXB20070728