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Study with density functional theory method C-H bond activation on the MoO2/HZSM-5 on methane active center
Zhou, DH; Ma, D; Wang, Y; Liu, XC; Bao, XH
刊名CHEMICAL PHYSICS LETTERS
2003-05-13
DOI10.1016/S0009-2614(03)00513-X
373期:1-2页:46-51
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]MO-BASED CATALYSTS ; MO/HZSM-5 CATALYSTS ; DEHYDRO-AROMATIZATION ; NONOXIDATIVE CONDITIONS ; ELECTRONIC-STRUCTURE ; DEHYDROGENATION ; CONVERSION ; ZEOLITE ; BENZENE ; EXCHANGE
英文摘要Density functional theory is used to describe the reaction profile for methane activation on the MoO2/HZSM-5 active center. The physisorbed state of methane on the Mo center and the transition state structure of C-H bond dissociation were obtained, and the barrier energy was calculated. The local and nonlocal density functional activation barriers were 91 and 158 kJ/mol, respectively. In the dissociative state the methyl moiety was connected to molybdenum, and the dissociated hydrogen combined with the extraframework oxygen to form a hydroxyl group. The mechanism of methane activation on the MoO2/HZSM-5 active center is discussed. (C) 2003 Elsevier Science B.V. All rights reserved.
语种英语
WOS记录号WOS:000182952000008
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被引频次:26[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138254
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China
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Zhou, DH,Ma, D,Wang, Y,et al. Study with density functional theory method C-H bond activation on the MoO2/HZSM-5 on methane active center[J]. CHEMICAL PHYSICS LETTERS,2003,373(1-2):46-51.
APA Zhou, DH,Ma, D,Wang, Y,Liu, XC,&Bao, XH.(2003).Study with density functional theory method C-H bond activation on the MoO2/HZSM-5 on methane active center.CHEMICAL PHYSICS LETTERS,373(1-2),46-51.
MLA Zhou, DH,et al."Study with density functional theory method C-H bond activation on the MoO2/HZSM-5 on methane active center".CHEMICAL PHYSICS LETTERS 373.1-2(2003):46-51.
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