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Density functional theory studies on the acidity of MCM-22 zeolite
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
2005-07-01
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
关键词[WOS]MAS NMR ; ZSM-5 ; H-MCM-22 ; ALUMINUM ; CRACKING ; SITES ; FTIR ; FCC ; FE ; AL
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-.
语种英语
WOS记录号WOS:000230521400005
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139684
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Bao, Y,Zhou, DH,Yang, MM,Xin, CB,&Wu, Y.(2005).Density functional theory studies on the acidity of MCM-22 zeolite.CHINESE JOURNAL OF INORGANIC CHEMISTRY,21(7),971-976.
MLA Bao, Y,et al."Density functional theory studies on the acidity of MCM-22 zeolite".CHINESE JOURNAL OF INORGANIC CHEMISTRY 21.7(2005):971-976.
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