期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 7, 页码 2603-2612出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp01996h
关键词
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资金
- CICYT [MAT 2006-14274-C02-01]
- Consolider-Ingenio
The activity and selectivity towards carbonylation presented by Bronsted 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.
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