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

doi:10.1016/S0167-2991(01)81241-6

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

Inorganic Materials & Catalysis

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-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 language	English
Title of host publication	Zeolites and Mesoporous Materials at the dawn of the 21st century, Proceedings of the 13 International Zeolite Conference, 2001
Editors	F. Fajula, F. Di Renzo, A. Galarneau, J. Vedrine
Publisher	Elsevier
Pages	149-149
Number of pages	1
ISBN (Print)	9780444502384
DOIs	https://doi.org/10.1016/S0167-2991(01)81241-6
Publication status	Published - 1 Jan 2001
Event	Zeolites and Mesoporous Materials at the dawn of the 21st century, 13th International Zeolite Conference, 2001 - Montpellier, France Duration: 8 Jun 2001 → 13 Jun 2001

Publication series

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

Conference

Conference	Zeolites and Mesoporous Materials at the dawn of the 21st century, 13th International Zeolite Conference, 2001
Country/Territory	France
City	Montpellier
Period	8/06/01 → 13/06/01

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10.1016/S0167-2991(01)81241-6

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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 (Eds.), Zeolites and Mesoporous Materials at the dawn of the 21st century, Proceedings of the 13 International Zeolite Conference, 2001 (pp. 149-149). (Studies in Surface Science and Catalysis; Vol. 135). Elsevier. https://doi.org/10.1016/S0167-2991(01)81241-6

Vos, A. ; Rozanska, X. ; Schoonheydt, R. et al. / A theoretical study of the methylation of toluene by methanol over acid mordenite. Zeolites and Mesoporous Materials at the dawn of the 21st century, Proceedings of the 13 International Zeolite Conference, 2001. editor / F. Fajula ; F. Di Renzo ; A. Galarneau ; J. Vedrine. Elsevier, 2001. pp. 149-149 (Studies in Surface Science and Catalysis).

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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.",

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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 (eds), Zeolites and Mesoporous Materials at the dawn of the 21st century, Proceedings of the 13 International Zeolite Conference, 2001. Studies in Surface Science and Catalysis, vol. 135, Elsevier, pp. 149-149, Zeolites and Mesoporous Materials at the dawn of the 21st century, 13th International Zeolite Conference, 2001, Montpellier, France, 8/06/01. https://doi.org/10.1016/S0167-2991(01)81241-6

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

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

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