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题名: A simulation study on the absorption of molybdenum species in the channels of HZSM-5 zeolite
作者: Zhou, DH;  Ma, D;  Liu, XC;  Bao, XH
关键词: Mo/HZSM-5 ;  mobile Mo species ;  sorption ;  Mote Carlo calculation
刊名: JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
发表日期: 2001-03-01
卷: 168, 期:1-2, 页:225-232
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The Monte Carlo calculation method was used for the adsorption of mobile molybdenum oxide in ZSM-5 zeolite pores. Two models of mobile Mo species were designed and their adsorptions in ZSM-5 zeolite pores were investigated, respectively. The simulation calculation results suggest that the tetrahedral coordinated MoO2(OH)(2) should be the possible mobile Mo species in ZSM-5 zeolite pores. The maximum loading of MoO2(OH)(2) molecules per unit cell of ZSM-5 was determined as 5, and this sorbate prefers to locate at the intersections of the straight and zigzag channels of ZSM-5 zeolite. The average adsorption energy and isotherm energy per MoO2(OH)(2) molecule in ZSM-5 zeolite was -5.80 kcal/mol and 1.54 kcal/mol K, respectively, at 773 K. The interaction between MoO2(OH)(2) and ZSM-5 framework was dominated by the van der Waals energy. (C) 2001 Elsevier Science B.V. All rights reserved.
关键词[WOS]: MO/HZSM-5 CATALYSTS ;  MOLECULAR-DYNAMICS ;  METHANE ;  AROMATIZATION ;  BENZENE ;  ZSM-5 ;  DEHYDROGENATION ;  ACTIVATION ;  DIFFUSION ;  MO
语种: 英语
WOS记录号: WOS:000167526500026
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139000
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.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

Recommended Citation:
Zhou, DH,Ma, D,Liu, XC,et al. A simulation study on the absorption of molybdenum species in the channels of HZSM-5 zeolite[J]. JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL,2001,168(1-2):225-232.
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