Density functional theory study of nitridation of ZSM-5 zeolite

作者：Wu Guangjun^*; Yang Yali; Wang Guichang; Mang Fuxiang; Guan Naijia

来源：Chinese Journal of Catalysis, 2008, 29(3): 203-205.

DOI：10.1016/S1872-2067(08)60024-8

• density functional theory
• ZSM-5 zeolite
• nitridation
• substitution

Density functional theory was used to predict the preferred oxygen site substituted by a nitrogen atom in the nitridation of the ZSM-5 zeolite. Calculations were performed on an 8T cluster of ZSM-5 by the Gaussian 98 program at the B3 LYP/6-311G(d,p) level. The calculated results showed that the most preferred oxygen sites substituted by nitrogen are O-11 and O-21 sites. Because the O-11 atom located at the Bronsted acid site is one of the most preferred sites for nitrogen substitution, nitridation can decrease the strength of Bronsted acid on the surface of the ZSM-5 zeolite.

• 出版日期2008-3
• 单位南开大学