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

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademicpeer review

Samenvatting

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.

Originele taal-2Engels
TitelZeolites and Mesoporous Materials at the dawn of the 21st century, Proceedings of the 13 International Zeolite Conference, 2001
RedacteurenF. Fajula, F. Di Renzo, A. Galarneau, J. Vedrine
UitgeverijElsevier
Pagina's149-149
Aantal pagina's1
ISBN van geprinte versie9780444502384
DOI's
StatusGepubliceerd - 1 jan 2001
EvenementZeolites and Mesoporous Materials at the dawn of the 21st century, 13th International Zeolite Conference, 2001 - Montpellier, Frankrijk
Duur: 8 jun 200113 jun 2001

Publicatie series

NaamStudies in Surface Science and Catalysis
Volume135
ISSN van geprinte versie0167-2991

Congres

CongresZeolites and Mesoporous Materials at the dawn of the 21st century, 13th International Zeolite Conference, 2001
LandFrankrijk
StadMontpellier
Periode8/06/0113/06/01

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  • Citeer dit

    Vos, A., Rozanska, X., Schoonheydt, R., van Santen, R., Hutschka, F., & Hafner, J. (2001). A theoretical study of the methylation of toluene by methanol over acid mordenite. In F. Fajula, F. Di Renzo, A. Galarneau, & J. Vedrine (editors), Zeolites and Mesoporous Materials at the dawn of the 21st century, Proceedings of the 13 International Zeolite Conference, 2001 (blz. 149-149). (Studies in Surface Science and Catalysis; Vol. 135). Elsevier. https://doi.org/10.1016/S0167-2991(01)81241-6