摘要
The density functional theory (DFT) and periodic slab model were used to get information concerning the adsorption of HCHO on the FeO(100) surface. A preferred η^2-(C,O)-di-σ four-membered ring adsorption conformation on the Fe-top site was found to be the most favorable structure with the predicted adsorption energy of 210.7 kJ/mol. The analysis of density of states, Mulliken population, and vibrational frequencies before and after adsorption showed clear weakening of the carbonyl bond, and high sp^3 character on the carbon atom.
The density functional theory (DFT) and periodic slab model were used to get information concerning the adsorption of HCHO on the FeO(100) surface. A preferred η^2-(C,O)-di-σ four-membered ring adsorption conformation on the Fe-top site was found to be the most favorable structure with the predicted adsorption energy of 210.7 kJ/mol. The analysis of density of states, Mulliken population, and vibrational frequencies before and after adsorption showed clear weakening of the carbonyl bond, and high sp^3 character on the carbon atom.
基金
supported by the program for the NCETFJ (No. HX2006-103)
the NSFC (Nos. 10676007 and 90922022)
the Science and TechnologyFoundation of Fujian Education Bureau (No. JA08019)
the Foundation of State Key Laboratory of Coal Combustion (No. FSKLCC0814)