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Ab initio effective potential calculation on gamma-Mo2N-thiophene systems
Rong, C; Qin, X
KeywordAb Initio Effective Potential Molybdenum Nitride Thiophene
Source PublicationJOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
1997-12-16
Volume127Issue:1-3Pages:191-202
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordEFFECTIVE CORE POTENTIALS ; TRANSITION-METAL ; MOLECULAR CALCULATIONS ; MOLYBDENUM ; NITRIDES ; CARBIDES
AbstractThe 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.
Language英语
WOS IDWOS:000071044900016
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142825
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, Dalian, Peoples R China
Recommended Citation
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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