Proton exchange reactions of C2-C4 alkanes sorbed in ZSM-5 zeolite

Kanjarat Sukrat, Daniel Tunega, Adelia J.A. Aquino, Hans Lischka, Vudhichai Parasuk

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

An extensive theoretical study has been carried out to determine barriers for the proton exchange reactions of C2-C4 alkanes in ZSM-5. It was found that cluster size and cavity structure are very important for predicting this barrier. A decrement of up to 20 kcal/mol was observed when employing the periodic model instead of using the small cluster model. Effects of basis set quality and electron correlation to the activation energy are positive and in combination could contribute up to 8 kcal/mol. An extrapolation scheme for estimating the reaction barrier that takes into account effects of cluster size, basis set quality, and electron correlation has been proposed. The regioselectivity and the chain length were discussed.

Original languageEnglish
Article number1232
Pages (from-to)1-12
Number of pages12
JournalTheoretical Chemistry Accounts
Volume131
Issue number6
DOIs
StatePublished - 2012

Keywords

  • Activation barrier
  • Density functional theory
  • Proton exchange
  • ZSM-5 zeolite

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