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Study with density functional theory method on methane dehydro-aromatization over Mo/HZSM-5 catalysts I: Optimization of active Mo species bonded to ZSM-5 zeolite
Zhou, DH; Ma, D; Liu, XC; Bao, XH
刊名JOURNAL OF CHEMICAL PHYSICS
2001-05-22
114期:20页:9125-9129
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]ACID SITES ; NONOXIDATIVE CONDITIONS ; HYDROXYL-GROUPS ; HZSM-5 ZEOLITE ; MAS NMR ; DEHYDROGENATION ; BENZENE ; METAL ; SUBSTITUTION ; ACTIVATION
英文摘要A study of the structure of active Mo species on HZSM-5 zeolite was carried out by applying the density functional theory (DFT). The interaction of the MoO2+ unit with the zeolite framework had been verified by an optimization procedure based on the DFT. The result of calculation reveals a dicoordinated bridging geometry in which the molybdenum coordinated simultaneously to both of the two lattice oxygen atoms, leading to a quadrangular geometry with an O(24)-Al(12)-O(20) bridge structure. The Mo ions having O(24)-Al(12)-O(20) bridges exist in identical planes, with equal bond distances of 1.72 Angstrom to both the O(24) and O(20) atoms and an interatomic distance of 2.86 Angstrom to lattice Al. The molybdenum has a tetrahedral geometry and a formal charge of +5. This kind of active Mo center possesses a typical C-2v symmetry. Approximation vibrational analysis indicates that the vibrations of Mo-O (framework oxygen) bonds occur at the frequencies between 580 and 928 cm(-1), while the vibrations of the Mo-O (extra-framework oxygen) bonds appear between 956 and 975 cm(-1). Population analysis confirmed that the bonds between extra-framework oxygen atoms and the central Mo atom are of a typical covalent double bond in nature, whereas the coupling between the lattice oxygen atoms and the central Mo atom shows a sizable ionic contribution. Theoretical predictions from the present model of the Mo/HZSM-5 active centers agree well with our experimental results from magic angle spinning nuclear magnetic resonance (MAS NMR), electron spin resonance (ESR), and Fourier-transform infrared (FTIR) experiments. (C) 2001 American Institute of Physics.
语种英语
WOS记录号WOS:000168580500044
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被引频次:20[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/321008/139024
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China
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Zhou, DH,Ma, D,Liu, XC,et al. Study with density functional theory method on methane dehydro-aromatization over Mo/HZSM-5 catalysts I: Optimization of active Mo species bonded to ZSM-5 zeolite[J]. JOURNAL OF CHEMICAL PHYSICS,2001,114(20):9125-9129.
APA Zhou, DH,Ma, D,Liu, XC,&Bao, XH.(2001).Study with density functional theory method on methane dehydro-aromatization over Mo/HZSM-5 catalysts I: Optimization of active Mo species bonded to ZSM-5 zeolite.JOURNAL OF CHEMICAL PHYSICS,114(20),9125-9129.
MLA Zhou, DH,et al."Study with density functional theory method on methane dehydro-aromatization over Mo/HZSM-5 catalysts I: Optimization of active Mo species bonded to ZSM-5 zeolite".JOURNAL OF CHEMICAL PHYSICS 114.20(2001):9125-9129.
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