A theoretical study of the methylation of toluene by methanol over acid mordenite

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

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

Abstract

This chapter presents a theoretical study of the alkylation of toluene by methanol catalyzed over acid mordenite. Cluster density functional theory (DFT) as well as periodic structure DFT calculations have been performed to obtain full reaction energy diagrams of the elementary reaction steps leading to the formation of the three xylene isomers. The use of periodic structure calculations allows taking into account the framework electrostatic contributions and steric constraints that are important in zeolite catalysis.

Original languageEnglish
Title of host publicationZeolites and Mesoporous Materials at the dawn of the 21st century, Proceedings of the 13 International Zeolite Conference, 2001
EditorsF. Fajula, F. Di Renzo, A. Galarneau, J. Vedrine
PublisherElsevier
Pages149-149
Number of pages1
ISBN (Print)9780444502384
DOIs
Publication statusPublished - 1 Jan 2001
EventZeolites and Mesoporous Materials at the dawn of the 21st century, 13th International Zeolite Conference, 2001 - Montpellier, France
Duration: 8 Jun 200113 Jun 2001

Publication series

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

Conference

ConferenceZeolites and Mesoporous Materials at the dawn of the 21st century, 13th International Zeolite Conference, 2001
CountryFrance
CityMontpellier
Period8/06/0113/06/01

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