Density functional theory study of nitridation of ZSM-5 zeolite

被引：1

作者：

Wu Guangjun ^{[1
]}

Yang Yali ^{[1
]}

Wang Guichang ^{[1
]}

Mang Fuxiang ^{[1
]}

Guan Naijia ^{[1
]}

机构：

[1] Nankai Univ, Coll Chem, Inst New Catalyt Mat Sci, Tianjin 300071, Peoples R China

来源：

CHINESE JOURNAL OF CATALYSIS | 2008年 / 29卷 / 03期

基金：

中国国家自然科学基金;

关键词：

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

D O I：

10.1016/S1872-2067(08)60024-8

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

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.

引用

页码：203 / 205

页数：3

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