Study on amines adsorption in Li-mordenite by quantum chemistry

被引：0

作者：

Jiang, N ^{[1
]}

Yuan, SP ^{[1
]}

Qin, ZF ^{[1
]}

Wang, JG ^{[1
]}

Jiao, HJ ^{[1
]}

Li, YW ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China

来源：

CHINESE JOURNAL OF CATALYSIS | 2004年 / 25卷 / 10期

关键词：

amine; adsorption; lithium; mordenite; ONIOM; quantum chemistry;

D O I：

暂无

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The two-layered ONIOM (B3LYP/6-31G(d,p):HF/3-21G) methods were employed to investigate the interaction of Li-mordenite (LiMOR) with several amines including ammonia, methylamine, dimethylamine and trimethylamine. The structure and electronic properties as well as the N-H bond stretching frequencies of the adsorption complexes showed that the main interaction between amines and LiMOR was taken place through the action between the lone electron pair of nitrogen and the Li+ cation. In addition, there were weak hydrogen bonds between the hydrogen atoms of amines and the negatively charged oxygen atoms of the zeolite framework, which further stabilize the adsorption complexes. The calculated adsorption energy of NH3, MeNH2, Me2NH and Me3N on LiMOR was 117.6, 132.7, 122.2, and 106.0 kJ/mol, respectively, reflecting the different adsorption strength of these amines on LiMOR.

引用

页码：779 / 784

页数：6

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