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题名: Density Functional Theory Study on Structure of Molybdenum Carbide and Catalytic Mechanism for Methane Activation over ZSM-5 Zeolite
作者: Xing Shuangying1;  Zhou Danhong1;  Cao Liang1;  Li Xin2
关键词: density functional theory ;  molybdenum carbide ;  ZSM-5 zeolite ;  methane ;  activation energy
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2010-04-01
DOI: 10.1016/S1872-2067(09)60062-0
卷: 31, 期:4, 页:415-422
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: Density functional theory (DOT) calculation was employed to investigate the geometric and electronic structure of molybdenum carbide loaded on ZSM-5 zeolite and the catalytic mechanism for methane C-H bond dissociation. Four active center models of the monomer and dimer models were proposed, which were Mo(CH2)(2)/ZSM-5, Mo(CH2)(2)CH3/ZSM-5, Mo-2(CH2)(4)/ZSM-5. and Mo-2(CH2)(5)/ZSM-5. The monomer model was located at the Bronsted acid site of the T6 site positioned at the intersection of the channels of ZSM-5 zeolite. The (timer model was constructed at the T6-T6 Bronsted acid sites. Mo-carbene, in the form of Mo=CH2, was formed in both the monomer and (timer models, and the optimized bond length of Mo-C was in reasonably good agreement with the corresponding experimental value. The frontier molecular orbitals in the active center were assigned to the pi orbitals of the Mo=CH2 bonds in all four models, The catalytic activity of the Mo carbide active centers was investigated. It was found that the C-H bond of methane was heterogeneously dissociated with the and the H3C- moiety bonded on the C and Mo atoms of the Mo=CH2 bond, respectively, and the pi bond was broken simultaneously. The calculated activation energy of the methane C-H bond in the four models was between 106 and 196 kJ/mol. The Mo-2(CH2)(5)/ZSM-5 model showed the highest activity for methane C-H bond dissociation.
关键词[WOS]: BRONSTED ACID SITES ;  MO-BASED CATALYSTS ;  DEHYDRO-AROMATIZATION ;  MO/HZSM-5 CATALYSTS ;  HZSM-5 ZEOLITE ;  NONOXIDATIVE CONDITIONS ;  ACTIVE-CENTER ;  MAS NMR ;  CONVERSION ;  BENZENE
语种: 英语
WOS记录号: WOS:000278046900010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142001
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Liaoning Normal Univ, Coll Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Liaoning, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Xing Shuangying,Zhou Danhong,Cao Liang,et al. Density Functional Theory Study on Structure of Molybdenum Carbide and Catalytic Mechanism for Methane Activation over ZSM-5 Zeolite[J]. CHINESE JOURNAL OF CATALYSIS,2010,31(4):415-422.
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