引用本文:
孙秀良, 黄崇品, 张傑, 陈标华. Beta分子筛中Al的分布和Brφnsted酸的酸性强度[J]. 物理化学学报,
2009, 25(06): 1136-1142.
doi:
10.3866/PKU.WHXB20090630
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
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
Beta分子筛中Al的分布和Brφnsted酸的酸性强度
English
Location of Al and Acid Strength of Brφnsted Acid in Beta Zeolite
Abstract:
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.
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Key words:
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Beta zeolite
- / Brφnsted acid
- / Density functional theory
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