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Full Paper
The Effect of Confined Space on the Growth of Naphthalenic Species in a Chabazite-Type Catalyst: A Molecular Modeling Study
Article first published online: 20 OCT 2009
DOI: 10.1002/cctc.200900208
Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Hemelsoet, K., Nollet, A., Vandichel, M., Lesthaeghe, D., Van Speybroeck, V. and Waroquier, M. (2009), The Effect of Confined Space on the Growth of Naphthalenic Species in a Chabazite-Type Catalyst: A Molecular Modeling Study. ChemCatChem, 1: 373–378. doi: 10.1002/cctc.200900208
Publication History
- Issue published online: 30 OCT 2009
- Article first published online: 20 OCT 2009
- Manuscript Received: 26 JUL 2009
Funded by
- Fund for Scientific Research Flanders (FWO)
- Ghent University
- BELSPO
Keywords:
- ab initio calculations;
- hydrocarbons;
- methylation;
- transition states;
- zeolites
Abstract
Methylation reactions of naphthalenic species over the acidic microporous zeolite with chabazite topology have been investigated by means of two-layered ab initio computations. Large cluster results combined with van der Waals contributions provide thermodynamic and kinetic results of successive methylation steps. The growth of fused bicyclic species is important as these can act as hydrocarbon pool species within the methanol-to-olefin (MTO) process, but ultimately leads to the deactivation of the catalyst. The influence of the confined space of the zeolite pore on the resulting transition state or product shape selectivity is investigated in detail.