Fe_3O_4表面逆水煤气反应的DFT研究  

DFT Study of Reverse Water-Gas Shift Reaction on Fe_3O_4 Surface

作　　者：何孝祥[1] 顾雄毅[1] 范琛[1] 朱贻安[1] 

机构地区：[1]华东理工大学化学工程联合国家重点实验室,上海200237

出　　处：《华东理工大学学报（自然科学版）》2011年第4期424-429,共6页Journal of East China University of Science and Technology

基　　金：中石化科技创新基金(2008D-5006-05-05);上海市"晨光计划"基金(2007CG41)

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。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 difficult to occur.Furthermore,the octahedral Fe atom was found to play an important role during adsorption and activation.

关 键 词：FE3O4 逆水煤气反应 密度泛函理论 

分 类 号：TQ032[化学工程]