| Fe3O4表面逆水煤气反应的DFT研究 |
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| 引用本文： | 何孝祥,顾雄毅,范琛,朱贻安.Fe3O4表面逆水煤气反应的DFT研究[J].华东理工大学学报(自然科学版),2011,37(4):424-429. |
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| 作者姓名： | 何孝祥 顾雄毅 范琛 朱贻安 |
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| 作者单位： | 华东理工大学化学工程联合国家重点实验室,上海,200237 |
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| 基金项目： | 中石化科技创新基金(2008D-5006-05-05); 上海市“晨光计划”基金(2007CG41) |
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| 摘 要： | 采用密度泛函理论（DFT）研究了Fe3O4（111）表面逆水煤气反应的机理（氧化还原机理和中间产物分解机理）。通过优化初始构型,得到了最稳定的吸附构型。对两种机理主要的基元反应活化能进行了比较,结果表明：氧化还原机理是主要的反应机理,中间产物分解机理较难发生。计算结果还表明八面体Fe原子在吸附和活化过程中起着重要作用。
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| 关 键 词： | Fe3O4 逆水煤气反应 密度泛函理论 |
DFT Study of Reverse Water-Gas Shift Reaction on Fe_3O_4 Surface |
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| HE Xiao-xiang,GU Xiong-yi,FAN Chen,ZHU Yi-an.DFT Study of Reverse Water-Gas Shift Reaction on Fe_3O_4 Surface[J].Journal of East China University of Science and Technology,2011,37(4):424-429. |
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| Authors: | HE Xiao-xiang GU Xiong-yi FAN Chen ZHU Yi-an |
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| Institution: | HE Xiao-xiang,GU Xiong-yi,FAN Chen,ZHU Yi-an(State Key Laboratory of Chemical Engineering,East China University ofScience and Technology,Shanghai 200237,China) |
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| Abstract: | Two possible mechanisms(the intermediate dissociation mechanism and the redox mechanism) of reverse water-gas reaction on Fe3O4(111) surface were investigated by means of the density functional theory(DFT).The most stable adsorption configurations of all species were verified by optimizing initial configurations.Through comparing the activation energies of dominant elementary reactions in two mechanisms,it was found that the redox mechanism is dominant,while the intermediate dissociation mechanism is diffic... |
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| Keywords: | Fe3O4 reverse water-gas shift reaction density functional theory(DFT) |
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