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题名: The structure, stability, and reactivity of mo-oxo species in H-ZSM5 zeolites: Density functional theory study
作者: Zhou, Danhong;  Zhang, Yuan;  Zhu, Hongyuan;  Ma, Ding;  Bao, Xinihe
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2007-02-08
DOI: 10.1021/jp0640934
卷: 111, 期:5, 页:2081-2091
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: The geometry and binding characteristic of Mo-oxo species anchored in the channels of H-ZSM5 zeolites were investigated by the density functional theory (DFT) method. The structures of the (MoO2)(2+) monomer and the (Mo2O5)(2+) dimer were optimized based on the 6T cluster model. The calculations revealed that the (Mo2O5)(2+) dimer preferred to form at the next-next-near-Deighbor-positioned Bronsted acid sites. The calculated Raman vibrational frequencies are in good agreement with the experimental result. The binding characteristics and electronic configurations of the (MoO2)(2+) monomer and the (Mo2O5)(2+) dimer were examined by using natural bond orbital (NBO) analysis. The HOMO (highest occupied molecular orbital) in (Mo2O5)(2+)/ZSM5 is related to the p orbital of the framework oxygen, whereas the LUMO (lowest unoccupied molecular orbital))21 is assigned to the antibonded pi orbital of the Mo O triple bond. The reactivity of the (Mo2O5 dimer toward methane C-H bond dissociation was examined, and the transition state was determined with an activation energy of 63.5 kcal/mol.
关键词[WOS]: METHANE DEHYDRO-AROMATIZATION ;  BRONSTED ACID SITES ;  MO/HZSM-5 CATALYSTS ;  ZSM-5 ZEOLITE ;  HZSM-5 ZEOLITE ;  ACTIVATION ;  CONVERSION ;  BENZENE ;  DEHYDROGENATION ;  MO/ZSM-5
语种: 英语
WOS记录号: WOS:000245005600038
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140622
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.Liaoning Normal Univ, Coll Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Zhou, Danhong,Zhang, Yuan,Zhu, Hongyuan,et al. The structure, stability, and reactivity of mo-oxo species in H-ZSM5 zeolites: Density functional theory study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2007,111(5):2081-2091.
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