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Acta Chimica Sinica ›› 2009, Vol. 67 ›› Issue (22): 2549-2553. Previous Articles Next Articles
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孙秀良,黄崇品*,陈标华
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国家重点基础研究发展规划“973”项目资助(2004CB217804),国家杰出青年科学基金资助。
Sun, Xiuliang,Huang, Chongpin*,Chen, Biaohua
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A quantum chemical ONIOM [B3LYP/6-31G(d,p):UFF] method has been applied to study the distribution of Brønsted acid at nine inequivalent T sites and the acidity of Brønsted acid in β-zeolite. In the calculation, the structure of β-zeolite is represented by 22T cluster model. According to the calculated (Al, H)/Si substitution and proton affinity, it was proposed that most favorable sites for Brønsted acid are Al(8)-O(11)-Si(4), Al(8)-O(4)-Si(1), Al(7)-O(7)-Si(2), and Al(9)-O(6)-Si(3). The acidity of Al(7)-O(7)-Si(2) is the most highest in the preferable Brønsted acid sites, and Al(8)-O(11)-Si(4) site is the lowest. The order of acidity is Al(7)-O(7)-Si(2)>Al(9)-O(6)-Si(3)>Al(8)-O(4)-Si(1)>Al(8)-O(11)-Si(4).
Key words: β-zeolite, Br?nsted acid, ONIOM
SUN Xiu-Liang, HUANG Chong-Pin, CHEN Biao-Hua. Location and Acid Strength of Brønsted Acid Sites in β-Zeolite: a Quantum Chemical ONIOM Study[J]. Acta Chimica Sinica, 2009, 67(22): 2549-2553.
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