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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
KeywordMcm-22 Zeolite Bronsted Acid Dft Calculation Template
Source PublicationCHINESE JOURNAL OF INORGANIC CHEMISTRY
2005-07-01
Volume21Issue:7Pages:971-976
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Inorganic & Nuclear
WOS Research AreaChemistry
WOS KeywordMAS NMR ; ZSM-5 ; H-MCM-22 ; ALUMINUM ; CRACKING ; SITES ; FTIR ; FCC ; FE ; AL
AbstractDensity 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-.
Language英语
WOS IDWOS:000230521400005
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139684
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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