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

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

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-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 languageEnglish
Title of host publicationZeolites and Mesoporous Materials at the Dawn of the 21st Century
EditorsA. Galarneau
Place of PublicationAmsterdam
PublisherElsevier
Pages2596-2603
ISBN (Print)0-444-50238-6
DOIs
Publication statusPublished - 2001
Eventconference; 13th International Zeolite Conference, Montpellier, France, 8 - 13 July 2001; 2001-07-08; 2001-07-13 -
Duration: 8 Jul 200113 Jul 2001

Publication series

NameStudies in Surface Science and Catalysis
Volume135
ISSN (Print)0167-2991

Conference

Conferenceconference; 13th International Zeolite Conference, Montpellier, France, 8 - 13 July 2001; 2001-07-08; 2001-07-13
Period8/07/0113/07/01
Other13th International Zeolite Conference, Montpellier, France, 8 - 13 July 2001

Fingerprint Dive into the research topics of 'A DFT study of the isomerization reactions of aromatics catalyzed by acidic zeolites.'. Together they form a unique fingerprint.

Cite this