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D. A. Firsov, A. M. Tolmachev, N. G. Kryuchenkova

Quamtum chemical Investigation of adsorption and catalitic properties in nax zeolite pore

Abstract

Using Density Functional Theory method quantum-chemical calculations of energy and structure characteristics changes for methanol, benzene and propane adsorbed in NaX zeolites pore and on zeolite fragment were performed. The most energy stable structure is the one where benzene, alcohol or propane molecule is located near Na cation, and at the same time alcohol molecule creates hydrogen bond with oxygen bridge in zeolite. In case of two alcohol molecule adsorption they also are located near Na cation creating intramolecular hydrogen bond.Comparative modeling of the catalysis of the propane dehydration reaction in NaX zeolite cavity and on zeolite fragment was performed and influence of steric factors on the modeling results is analysed.
Moscow University Chemistry Bulletin.
2010, Vol. 51, No. 1, P. 38
   

Copyright (C) Chemistry Dept., Moscow State University, 2002
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