A DFT study of the isomerization reactions of aromatics catalyzed by acidic zeolites.

X. Rozanska; R.A. Santen, van; F. Hutschka; J. Hafner

doi:10.1016/S0167-2991(01)81559-7

A DFT study of the isomerization reactions of aromatics catalyzed by acidic zeolites.

X. Rozanska, R.A. Santen, van, F. Hutschka, J. Hafner

Inorganic Materials & Catalysis

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

Abstract

A DFT study of the isomerization reactions of toluene catalyzed by acidic zeolite is reported. Monomol. isomerization reactions have been considered and analyzed The different reaction pathways have been discussed in detail. The uses of periodical structure calcns. as well as small cluster approach method calcns. allow to analyze the effect of zeolite electrostatic contributions and steric constraints on reactivity

Original language	English
Title of host publication	Zeolites and Mesoporous Materials at the Dawn of the 21st Century
Editors	A. Galarneau
Place of Publication	Amsterdam
Publisher	Elsevier
Pages	2596-2603
ISBN (Print)	0-444-50238-6
DOIs	https://doi.org/10.1016/S0167-2991(01)81559-7
Publication status	Published - 2001
Event	conference; 13th International Zeolite Conference, Montpellier, France, 8 - 13 July 2001; 2001-07-08; 2001-07-13 - Duration: 8 Jul 2001 → 13 Jul 2001

Publication series

Name	Studies in Surface Science and Catalysis
Volume	135
ISSN (Print)	0167-2991

Conference

Conference	conference; 13th International Zeolite Conference, Montpellier, France, 8 - 13 July 2001; 2001-07-08; 2001-07-13
Period	8/07/01 → 13/07/01
Other	13th International Zeolite Conference, Montpellier, France, 8 - 13 July 2001

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Rozanska, X., Santen, van, R. A., Hutschka, F., & Hafner, J. (2001). A DFT study of the isomerization reactions of aromatics catalyzed by acidic zeolites. In A. Galarneau (Ed.), Zeolites and Mesoporous Materials at the Dawn of the 21st Century (pp. 2596-2603). (Studies in Surface Science and Catalysis; Vol. 135). Elsevier. https://doi.org/10.1016/S0167-2991(01)81559-7

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abstract = "A DFT study of the isomerization reactions of toluene catalyzed by acidic zeolite is reported. Monomol. isomerization reactions have been considered and analyzed The different reaction pathways have been discussed in detail. The uses of periodical structure calcns. as well as small cluster approach method calcns. allow to analyze the effect of zeolite electrostatic contributions and steric constraints on reactivity",

author = "X. Rozanska and {Santen, van}, R.A. and F. Hutschka and J. Hafner",

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booktitle = "Zeolites and Mesoporous Materials at the Dawn of the 21st Century",

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Rozanska, X, Santen, van, RA, Hutschka, F & Hafner, J 2001, A DFT study of the isomerization reactions of aromatics catalyzed by acidic zeolites. in A Galarneau (ed.), Zeolites and Mesoporous Materials at the Dawn of the 21st Century. Studies in Surface Science and Catalysis, vol. 135, Elsevier, Amsterdam, pp. 2596-2603, conference; 13th International Zeolite Conference, Montpellier, France, 8 - 13 July 2001; 2001-07-08; 2001-07-13, 8/07/01. https://doi.org/10.1016/S0167-2991(01)81559-7

A DFT study of the isomerization reactions of aromatics catalyzed by acidic zeolites. / Rozanska, X.; Santen, van, R.A.; Hutschka, F.; Hafner, J.

Zeolites and Mesoporous Materials at the Dawn of the 21st Century. ed. / A. Galarneau. Amsterdam : Elsevier, 2001. p. 2596-2603 (Studies in Surface Science and Catalysis; Vol. 135).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

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