Periodic structure calculations of the zeolite catalyzed methylation of toluene with methanol.

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

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

Abstract

A theor. study of the alkylation of toluene with methanol catalyzed over acid mordenite is presented. Periodic structure DFT calcns. 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 calcns. allows to take into account the long range 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
EditorsA. Galarneau
Place of PublicationAmsterdam
PublisherElsevier
Pages2461-2468
ISBN (Print)0-444-50238-6
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

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