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

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademicpeer review

Samenvatting

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.
Originele taal-2Engels
TitelZeolites and mesoporous materials at the dawn of the 21st century
RedacteurenA. Galarneau
Plaats van productieAmsterdam
UitgeverijElsevier
Pagina's2461-2468
ISBN van geprinte versie0-444-50238-6
StatusGepubliceerd - 2001
Evenementconference; 13th International Zeolite Conference, Montpellier, France, 8 - 13 July 2001; 2001-07-08; 2001-07-13 -
Duur: 8 jul 200113 jul 2001

Publicatie series

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

Congres

Congresconference; 13th International Zeolite Conference, Montpellier, France, 8 - 13 July 2001; 2001-07-08; 2001-07-13
Periode8/07/0113/07/01
Ander13th International Zeolite Conference, Montpellier, France, 8 - 13 July 2001

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