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题名: Study with density functional theory method C-H bond activation on the MoO2/HZSM-5 on methane active center
作者: Zhou, DH;  Ma, D;  Wang, Y;  Liu, XC;  Bao, XH
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2003-05-13
DOI: 10.1016/S0009-2614(03)00513-X
卷: 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
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.
关键词[WOS]: MO-BASED CATALYSTS ;  MO/HZSM-5 CATALYSTS ;  DEHYDRO-AROMATIZATION ;  NONOXIDATIVE CONDITIONS ;  ELECTRONIC-STRUCTURE ;  DEHYDROGENATION ;  CONVERSION ;  ZEOLITE ;  BENZENE ;  EXCHANGE
语种: 英语
WOS记录号: WOS:000182952000008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138254
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.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

Recommended Citation:
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.
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