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Citation: SUN Xiu-Liang, HUANG Chong-Pin, ZHANG Jie, CHEN Biao-Hua. Location of Al and Acid Strength of Brφnsted Acid in Beta Zeolite[J]. Acta Physico-Chimica Sinica, ;2009, 25(06): 1136-1142. doi: 10.3866/PKU.WHXB20090630 shu

Location of Al and Acid Strength of Brφnsted Acid in Beta Zeolite

1.
State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China

Received Date: 13 January 2009
Available Online: 13 April 2009

Density functional theory (DFT) was applied to study the distribution of framework aluminum atoms at nine inequivalent T sites and the acidity of Brφnsted acid sites in Beta zeolite. The calculation was carried out at B3LYP/6-31G (d,p) level based on the 8Tclustermodel. According to the calculated Al/Si substitution energies, (Al, H)/Si substitution energies, proton affinities and the adsorption energies of ammonia (NH3), we propose that the most favorable sites for Al substitution and Brφnsted acid sites are at the T5 and T6 sites. The acidity of Al5-O14-Si9 is the highest among the preferred Brφnsted acid sites and the Al7-O3-Si1 site is the lowest.
- Beta zeolite,
- Brφnsted acid,
- Density functional theory
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