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题名: A DFT study on isomorphously substituted MCM-22 zeolite
作者: Wang, Y;  Zhou, DH;  Yang, G;  Miao, SJ;  Liu, XC;  Bao, XH
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2004-08-12
DOI: 10.1021/jp0376875
卷: 108, 期:32, 页:6730-6734
收录类别: SCI
文章类型: Article
项目归属: 502
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The density functional theory has been used to study the isomorphously substituted MCM-22 zeolite for the first time. The effect of the basis sets on the calculation results is discussed in details. Data of several index properties for characterizing the relative acidity of T-MCM-22 (T = B, Al, Ga, and Fe), including proton affinity, bond length and bond angle, OH stretching frequency, and charge on the acidic proton, show that the acidity of T-MCM-22 increases in the sequence of B-MCM-22 < Fe-MCM-22 < Ga-MCM-22 < Al-MCM-22. After making a correction, the calculated OH stretching frequencies for Al-MCM-22 and Fe-MCM-22 show a reasonable agreement with the experimental data. On the basis of an equilibrium structure of the B-MCM-22 zeolite, the effect of the B element in the synthesis of the Ti-MCM-22 is also discussed. The adding of the B element during the synthesis of the Ti-MCM-22 can decrease greatly the Ti substitution energy because of the forming of a structure quite similar to the terminal silanol group. The results can provide some constructively information for zeolite synthesis.
关键词[WOS]: MOLECULAR-ORBITAL CALCULATIONS ;  MAS NMR ;  HYDROTHERMAL SYNTHESIS ;  ACID SITE ;  ZSM-5 ;  FE ;  TITANIUM ;  CLUSTER ;  AL ;  GA
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000223182700017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/82081
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, Liaoning, Peoples R China

Recommended Citation:
Wang, Y,Zhou, DH,Yang, G,et al. A DFT study on isomorphously substituted MCM-22 zeolite[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2004,108(32):6730-6734.
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