【摘 要】
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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
【出 处】
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Journal of Natural Gas Chemistry
论文部分内容阅读
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 character on the carbon atom.
The density functional theory (DFT) and periodic slab model were used to get information on the adsorption of HCHO on the FeO (100) surface. A preferred η2- (C, O) -di-σ four-membered ring adsorption conformation on the 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 character on the carbon atom.
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