Journal
CHEMCATCHEM
Volume 1, Issue 3, Pages 373-378Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.200900208
Keywords
ab initio calculations; hydrocarbons; methylation; transition states; zeolites
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Funding
- Fund for Scientific Research Flanders (FWO)
- Research Board of the Ghent University (BOF)
- BELSPO
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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.
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