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- W2382609849 abstract "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-." @default.
- W2382609849 created "2016-06-24" @default.
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- W2382609849 date "2005-07-01" @default.
- W2382609849 modified "2023-09-25" @default.
- W2382609849 title "Density functional theory studies on the acidity of MCM-22 zeolite" @default.
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