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Distribution of Fe and adsorption of NH_3 in mordenite:a computational study

Fe在丝光沸石骨架中的取代位置及NH_3吸附的理论研究(英文)
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摘要 The distribution of Fe and the adsorption of NH3 in H-[Fe]MOR （mordenite） were investigated using dispersion corrected density functional theory （DFT-D2）.Based on the results,it can be found that the most favorable site for the distribution of Fe is T1O6,followed by T2O5,T4O2 and T3O1,and energy differences for Fe in different T sites are less than 0.09 eV,indicating that Fe atoms may distribute in all kinds of T sites in MOR.In addition,the adsorption energies for NH3 at each crystallographic position of H-[Fe]MOR were also determined.Finally,it can be concluded that the Br（o）nsted acid site at T2O5 is stronger than the other acid sites,and the adsorption of NH3 on Br（o）nsted acid sites is more stable than on Lewis acid sites.
作者 郭海燕 任君 冯刚 曹端林
机构地区 中北大学化工与环境学院 中国石化上海石油化工研究院
出处 《Journal of Measurement Science and Instrumentation》 CAS 2014年第1期80-87,共8页 测试科学与仪器（英文版）
基金 Computational Chemistry Laboratory of School of Chemical Engineering and Environment Natural Science Foundationof Shanxi Province(No.2009011014) Shenzhen Strategic Emerging Industries Special Fund Program of China(No.GGJS20120619101655715)
关键词 mordenite （MOR） distribution of Fe adsorption of NH3 dispersion corrected density functional theory （DFT-D2） calculations 丝光沸石 Fe同晶取代 NH3吸附 DFT-D2计算
分类号 O647.3 [理学—物理化学]
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Journal of Measurement Science and Instrumentation
2014年 第1期

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