The structure, stability, and reactivity of mo-oxo species in H-ZSM5 zeolites: Density functional theory study

	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
卷号	111 期号:5 页码:2081-2091
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000245005600038
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140622]
专题	大连化学物理研究所_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
推荐引用方式 GB/T 7714	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.