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 conf...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.展开更多
基金supported by the program for the NCETFJ (No. HX2006-103)the NSFC (Nos. 10676007 and 90922022)+1 种基金the Science and TechnologyFoundation of Fujian Education Bureau (No. JA08019)the Foundation of State Key Laboratory of Coal Combustion (No. FSKLCC0814)
文摘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.
