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题名: Density functional theory studies on the acidity of MCM-22 zeolite
作者: Bao, Y;  Zhou, DH;  Yang, MM;  Xin, CB;  Wu, Y
关键词: MCM-22 zeolite ;  Bronsted acid ;  DFT calculation ;  template
刊名: CHINESE JOURNAL OF INORGANIC CHEMISTRY
发表日期: 2005-07-01
卷: 21, 期:7, 页:971-976
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
英文摘要: Density functional theory has been applied to study the distribution of the framework aluminum atoms at eight inequivalent T sites and the acidity of Bronsted acid in MCM-22 zeolite. The calculations were performed with BLYP hydride functional and DNP basis set, using 8T cluster model (H3SiO)(3)Si-O(H)-T(OSiH3)(3), where T=Si or Al. According to the calculated (Al, H)/Si substitution energies and proton affinity, it was proposed that the most favorable sites for Al substitution are T1, T4, T3 and T8 sites. The preferable Bronsted acid sites locate at A11-O3H-Si4, Al4-O3H-Si1, Al3-O11H-Si2 and A18-O10H-Si2 bridging groups. The acidity of A11-O3H-Si4 and Al4-O3H-Si1 is equivalent, Al3-O11H-Si2 and Al8-O10-Si2 sites are less and higher than the first two Bronsted acid sites, respectively. The orientating effect of the hexamethylenelmine(HMI) template molecule on the location of the framework aluminum atoms was also considered by calculating the interaction energies between the cationic template HMIH+ and the zeolite anionic centers Zeo-AlO4-.
关键词[WOS]: MAS NMR ;  ZSM-5 ;  H-MCM-22 ;  ALUMINUM ;  CRACKING ;  SITES ;  FTIR ;  FCC ;  FE ;  AL
语种: 英语
WOS记录号: WOS:000230521400005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139684
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.Liaoning Normal Univ, Chem & Chem Engn Coll, Dalian 116029, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Bao, Y,Zhou, DH,Yang, MM,et al. Density functional theory studies on the acidity of MCM-22 zeolite[J]. CHINESE JOURNAL OF INORGANIC CHEMISTRY,2005,21(7):971-976.
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