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Acta Physico-Chimica Sinica  2007, Vol. 23 Issue (07): 1109-1112    DOI: 10.3866/PKU.WHXB20070728
The Stabilization of Adsorbed Carbon Dioxide by Formate on Cu(100) Surface
PANG Xian-Yong; REN Rui-Peng; XUE Li-Qin; WANG Gui-Chang
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.

Key wordsDFT-GGA      Slab model      Co-adsorption      CO2      HCOO      Cu(100) surface     
Received: 13 October 2006      Published: 18 June 2007
MSC2000:  O641  
Corresponding Authors: PANG Xian-Yong;WANG Gui-Chang     E-mail:;
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. Acta Physico-Chimica Sinica, 2007, 23(07): 1109-1112.

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