Shape-selectivity in 2,6-dimethylnaphthalene synthesis over ZSM-5: Computational analysis using density functional theory

被引：25

作者：

Fang, YM ^{[1
]}

Hu, HQ ^{[1
]}

机构：

[1] Dalian Univ Technol, Inst Coal Chem Engn, State Key Lab Fine Chem, Dalian 116012, Liaoning, Peoples R China

来源：

CATALYSIS COMMUNICATIONS | 2006年 / 7卷 / 05期

基金：

中国国家自然科学基金;

关键词：

density functional theory; 2-methylnaphthalene; shape-selectivity; ZSM-5;

D O I：

10.1016/j.catcom.2005.11.006

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, we performed a computational analysis of the molecular dimensions of the dimethylnaphthalene (DMN) isomers and the reactivity difference of different carbon atoms in 2-methylnaphthalene (MN) by using density functional theory. Calculation results indicated that 2,7-DMN is slightly smaller than 2,6-DMN in molecular dimension, which can easily explain the unusual 2,6-/2,7-DMN ratio observed in experiment, that is, the 2,6-/2,7-DMN ratio decreases when the pore of ZSM-5 is narrowed. Besides, the calculation of reactivity descriptors show the position 6 in 2-MN is more reactive than position 7, which suggests that formation of 2,6-DMN is electronically more favored than that of 2,7-DMN. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：264 / 267

页数：4

共 25 条

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