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The structure, stability, and reactivity of mo-oxo species in H-ZSM5 zeolites: Density functional theory study
Zhou, Danhong; Zhang, Yuan; Zhu, Hongyuan; Ma, Ding; Bao, Xinihe
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2007-02-08
DOI10.1021/jp0640934
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
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
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.
语种英语
WOS记录号WOS:000245005600038
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被引频次:15[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/321008/140622
专题中国科学院大连化学物理研究所
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
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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.
APA Zhou, Danhong,Zhang, Yuan,Zhu, Hongyuan,Ma, Ding,&Bao, Xinihe.(2007).The structure, stability, and reactivity of mo-oxo species in H-ZSM5 zeolites: Density functional theory study.JOURNAL OF PHYSICAL CHEMISTRY C,111(5),2081-2091.
MLA Zhou, Danhong,et al."The structure, stability, and reactivity of mo-oxo species in H-ZSM5 zeolites: Density functional theory study".JOURNAL OF PHYSICAL CHEMISTRY C 111.5(2007):2081-2091.
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