Quantum-chemical simulation of the adsorption and catalytic processes in a pore of the NaX-type zeolite

被引：0

作者：

Firsov D.A. ^{[1
]}

Tolmachev A.M. ^{[1
]}

Kryuchenkova N.G. ^{[1
]}

机构：

[1] Department of Physical Chemistry, Faculty of Chemistry, Moscow State University, Moscow

来源：

Moscow University Chemistry Bulletin | 2010年 / 65卷 / 1期

关键词：

Adsorption; Benzene; Catalysis; DFT; Methanol; NaX; Propane; Quantum chemical simulation; Zeolites;

D O I：

10.3103/S0027131410010037

中图分类号：

学科分类号：

摘要：

In terms of density functional theory, we perform quantum-chemical calculations of variations in the energetic and structural characteristics of methanol, benzene, and propane molecules as they are adsorbed in a pore of the NaX-type zeolite and on a fragment of its cavity. The position of benzene, alcohol, or propane molecules near the Na cation is the most energetically favorable; in addition, the alcohol molecule forms a hydrogen bond with the oxygen bridge of the zeolite. If two alcohol molecules are adsorbed, they also are localized near the Na cation and form an intermolecular hydrogen bond. A comparative simulation of the catalysis of the propane dehydration reaction in a cavity of NaX-type zeolite and on its fragment is performed; the effect of the steric factors on the simulation results is analyzed. © Allerton Press, Inc., 2010.

引用

页码：30 / 33

页数：3

共 9 条

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