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Ab initio effective potential calculation on gamma-Mo2N-thiophene systems
Rong, C; Qin, X
关键词Ab Initio Effective Potential Molybdenum Nitride Thiophene
刊名JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
1997-12-16
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
关键词[WOS]EFFECTIVE CORE POTENTIALS ; TRANSITION-METAL ; MOLECULAR CALCULATIONS ; MOLYBDENUM ; NITRIDES ; CARBIDES
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.
语种英语
WOS记录号WOS:000071044900016
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被引频次:1[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/321008/142825
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, Dalian, Peoples R China
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GB/T 7714
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.
APA Rong, C,&Qin, X.(1997).Ab initio effective potential calculation on gamma-Mo2N-thiophene systems.JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,127(1-3),191-202.
MLA Rong, C,et al."Ab initio effective potential calculation on gamma-Mo2N-thiophene systems".JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL 127.1-3(1997):191-202.
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