Issue 7, 2011

Mechanistic differences between methanol and dimethyl ethercarbonylation in side pockets and large channels of mordenite

Abstract

The activity and selectivity towards carbonylation presented by Brønsted acid sites located inside the 8MR pockets or in the main 12MR channels of mordenite is studied by means of quantum-chemical calculations, and the mechanistic differences between methanol and DME carbonylation are investigated. The selectivity towards carbonylation is higher inside the 8MR pockets, where the competitive formation of DME and hydrocarbons that finally leads to catalyst deactivation is sterically impeded. Moreover, inclusion of dispersion interactions in the calculations leads to agreement between the calculated activation barriers for the rate determining step and the experimentally observed higher reactivity of methoxy groups located inside the 8MR channels.

Graphical abstract: Mechanistic differences between methanol and dimethyl ether carbonylation in side pockets and large channels of mordenite

Article information

Article type
Paper
Submitted
01 Oct 2010
Accepted
20 Dec 2010
First published
19 Jan 2011

Phys. Chem. Chem. Phys., 2011,13, 2603-2612

Mechanistic differences between methanol and dimethyl ether carbonylation in side pockets and large channels of mordenite

M. Boronat, C. Martínez and A. Corma, Phys. Chem. Chem. Phys., 2011, 13, 2603 DOI: 10.1039/C0CP01996H

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