Theoretical Study of the Lewis Acidity of TS-1 Zeolite

Abstract

Abstract: The Lewis acidity of TS-1 zeolite was theoretically studied by calculating the adsorption energies of basic probe molecules on different Ti centers. The result s indicated that Ti located at the T12 site presents obvious Lewis acidity, whic h can strongly adsorb NH3 through providing the empty σ*(Ti- O) orbital to accept the lone pair electrons.

Key words: TS-1 zeolite, Lewis acidity, adsorption, density functional theory, natural bond orbital analysis

WANG Yilei;XING Shuangying;CAO Liang;WANG Shanpeng;ZHOU Danhong*. Theoretical Study of the Lewis Acidity of TS-1 Zeolite[J]. Chinese Journal of Catalysis, 2009, 30(1): 24-30.

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https://www.cjcatal.com/EN/Y2009/V30/I1/24

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Theoretical Study of the Lewis Acidity of TS-1 Zeolite

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