The effect of confined space on the growth of naphthalenic species in a chabazite-type catalyst: A molecular modeling study

Karen Hemelsoet, Arno Nollet, Matthias Vandichel, David Lesthaeghe, Veronique Van Speybroeck, Michel Waroquier

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)373-378
Number of pages6
JournalChemCatChem
Volume1
Issue number3
DOIs
Publication statusPublished - 9 Nov 2009
Externally publishedYes

Keywords

  • Ab initio calculations
  • Hydrocarbons
  • Methylation
  • Transition states
  • Zeolites

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