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Properties of methanol bound to a defect of zeolitic structure
Author(s) -
Stepanov Nikolai F.,
Kubasov Alexei A.,
Tikhii Yaroslav V.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20512
Subject(s) - methanol , chemistry , brønsted–lowry acid–base theory , ethylene , lewis acids and bases , molecule , zeolite , adsorption , density functional theory , catalysis , computational chemistry , ammonia , cluster (spacecraft) , quantum chemistry , organic chemistry , reaction mechanism , computer science , programming language
Abstract Different mechanisms of Brønsted acidity formation upon the adsorption of a methanol molecule on a model Lewis acid site within zeolitic structure are evaluated by means of density functional theory in cluster approximation. The properties of the Brønsted acid sites formed are examined through studying their interaction with such probe molecules as methanol, ammonia, and ethylene. The results obtained are used to comment on a possible role of Lewis acid sites in methanol reactions catalyzed by zeolites. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005