催化学报

催化学报 ›› 2008, Vol. 29 ›› Issue (3): 203-205.

• 研究快讯 •    下一篇

ZSM-5分子筛氮化的密度泛函理论研究

武光军,杨雅莉,王贵昌,章福祥,关乃佳   

  1. 南开大学化学学院新催化材料科学研究所, 天津 300071
  • 收稿日期:2008-03-25 出版日期:2008-03-25 发布日期:2012-03-01

Density Functional Theory Study of Nitridation of ZSM-5 Zeolite

WU Guangjun, YANG Yali, WANG Guichang, ZHANG Fuxiang, GUAN Naijia   

  1. Institute of New Catalytic Materials Science, College of Chemistry, Nankai University, Tianjin 300071, China
  • Received:2008-03-25 Online:2008-03-25 Published:2012-03-01

PDF

847

被引次数

3

摘要： 利用量子化学中的密度泛函理论,基于ZSM-5分子筛的8T簇模型,在Gaussian 98程序中采用B3LYP方法和6-311G(d,p)基组计算了ZSM-5分子筛中氮的最佳取代位置. 计算结果表明,分子筛骨架中氧原子被氮原子取代的最佳位置为O11和O21位. 由于位于B酸位上的O11原子是氮原子的最佳取代位置之一,所以氮化可以减弱分子筛表面的B酸强度.

关键词: 密度泛函理论, ZSM-5分子筛, 氮化, 取代

Abstract: 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 B3LYP/6-311G(d,p)level. The calculated results showed that the most preferred oxygen sites substituted by nitrogen are O11and O21sites. Because the O11atom 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.

Key words: density functional theory, ZSM-5 zeolite, nitridation, substitution