Adsorption of unsaturated hydrocarbons on zeolites: the effects of the zeolite framework on adsorption properties of ethylene

被引：66

作者：

Limtrakul, J ^{[1
]}

Nanok, T

Jungsuttiwong, S

Khongpracha, P

Truong, TN

机构：

[1] Kasetsart Univ, Dept Chem, Lab Computat & Appl Chem, Bangkok 10900, Thailand

[2] Univ Utah, Dept Chem, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 349卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(01)01108-3

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：

The adsorption properties of ethylene on H-Faujasite (H-FAU) and H-ZSM-5 zeolites have been investigated by both the cluster and embedded cluster approaches at the MP2 and B3LYP levels of theory using the 6-31 G(d, p) basis set. The effects of the Madelung potential were found to be important. The calculated MP2 adsorption energy of -13.55 kcal/mol for the [C2H4]/H-ZSM-5 complex is larger than that of -8.2 kcal/mol for the [C2H4]/H-FAU complex. This is consistent with the experimental observation that the ZSM-5 is more acidic than that of FAU zeolite. The adsorption energy for the [C2H4]/H-FAU complex is comparable with the experimental estimate of about -9 kcal/mol for ethylene adsorbed on the H-FAU zeolite. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：161 / 166

页数：6

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