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

作者：Wu Guang Jun; Wang Xin; Yu Ai Min; Wang Gui Chang; Yang Ya Li; Zhang Fu Xiang; Guan Nai Jia^*

来源：Chemical Journal of Chinese Universities, 2008, 29(12): 2403-2406.

• ZSM-5 zeolite
• Density functional theory
• Nitridation
• Substitution

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 O(11) site, which is in the same tetrahedron with Br phi 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.

• 出版日期2008-12-10
• 单位南开大学