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