| Density functional theory for adsorption of HCHO on the FeO（100） surface |
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| 作者单位： | Department of Chemistry,Fuzhou University,Fuzhou 350108,Fujian,China |
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| 基金项目： | the program for the NCETFJ，the NSFC，the Science and Technology Foundation of Fujian Education Bureau，the Foundation of State Key Laboratory of Coal Combustion |
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| 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 η2-(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 sp3 charact...
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| 关 键 词： | 密度泛函理论 表面吸附 FeO 甲醛 平板模型 吸附构型 密度分析 振动频率 |
| 收稿时间： | 2009-05-30 |
Density functional theory for adsorption of HCHO on the FeO(100) surface |
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| LinglingWang,Wenkai Chen. Density functional theory for adsorption of HCHO on the FeO(100) surface[J]. Journal of Natural Gas Chemistry, 2010, 19(1): 21-24. DOI: 10.1016/S1003-9953(09)60030-X |
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| Authors: | LinglingWang Wenkai Chen |
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| Affiliation: | Department of Chemistry, Fuzhou University, Fuzhou 350108, Fujian, China |
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| Abstract: | 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 _2-(C,O)-di-_ four-membered ring adsorption conformation on the Fe-top site was found to be the most favorable structurewith the predicted adsorption energy of 210.7 kJ/mol. The analysis of density of states, Mulliken population, and vibrational frequencies beforeand after adsorption showed clear weakening of the carbonyl bond, and high sp3 character on the carbon atom. |
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| Keywords: | density functional theory formaldehyde iron monoxide adsorption |
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