Density Functional Theory Studies on the Substitutional Site of Nitrogen in the Nitrogen-Incorporated ZSM-5 Zeolite

Chem. J. Chinese Universities

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Density Functional Theory Studies on the Substitutional Site of Nitrogen in the Nitrogen-Incorporated ZSM-5 Zeolite

WU Guang-Jun, WANG Xin, YU Ai-Min, WANG Gui-Chang, YANG Ya-Li, ZHANG Fu-Xiang, GUAN Nai-Jia*

Institute of New Catalytic Materials Science, Department of Materials Chemistry, College of Chemistry, Nankai University, Tianjin 300071, China

Received:2008-10-26 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: GUAN Nai-Jia

Abstract

Abstract: Density Functional Theory study was performed to predict the nitrogen substitutional site in the framework of nitrogen-incorporated ZSM-5 zeolite. All the calculations were performed on 8T clusters of ZSM-5 by Gaussian 98 program at B3LYP/6-31G, B3LYP/6-31G(d) and B3LYP/6-311G(d,p) levels, respectively. The calculations on energies of O atoms and N atoms show that the stability of N atoms in the framework has bigger effect on the reaction of substitution than the stability of O atoms. The O11 site, which is in the same tetrahedron with Brnsted acid, is the most preferred site for nitrogen substitution in the framework of ZSM-5 zeolite. So the Br nsted acidity on the surface of zeolite after nitridation is decreased.

Key words: ZSM-5 zeolite, Density functional theory, Nitridation, Substitution

CLC Number:

O641

TrendMD:

WU Guang-Jun, WANG Xin, YU Ai-Min, WANG Gui-Chang, YANG Ya-Li, ZHANG Fu-Xiang, GUAN Nai-Jia*. Density Functional Theory Studies on the Substitutional Site of Nitrogen in the Nitrogen-Incorporated ZSM-5 Zeolite[J]. Chem. J. Chinese Universities, doi: .

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Density Functional Theory Studies on the Substitutional Site of Nitrogen in the Nitrogen-Incorporated ZSM-5 Zeolite

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