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题名: Ab initio effective potential calculation on gamma-Mo2N-thiophene systems
作者: Rong, C;  Qin, X
关键词: ab initio ;  effective potential ;  molybdenum ;  nitride ;  thiophene
刊名: JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
发表日期: 1997-12-16
卷: 127, 期:1-3, 页:191-202
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The Mo2N-thiophene model systems have been studied using ab initio effective potential calculation. The fundamental properties of Mo2N have been examined by model cluster calculation. For the system of the optimized adsorptive geometry the population as well as the bond order analysis an used to examine the adsorptive bonding and extent of activation of the adsorbate. In the (100) surface the four Mo atoms located at the corners of a square without N at its center may be considered as some kind of favorable center for adsorption from the adsorptive bonding and activation extent examination. Interaction between adsorbed H and adsorbed thiophene is also studied, and the enhancement of the activation by the interaction of H at different locations is examined, and some important points involving steps of the reaction mechanism may be inferred from this examination. (C) 1997 Elsevier Science B.V.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  TRANSITION-METAL ;  MOLECULAR CALCULATIONS ;  MOLYBDENUM ;  NITRIDES ;  CARBIDES
语种: 英语
WOS记录号: WOS:000071044900016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142825
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, Dalian, Peoples R China

Recommended Citation:
Rong, C,Qin, X. Ab initio effective potential calculation on gamma-Mo2N-thiophene systems[J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,1997,127(1-3):191-202.
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