Modeling van der Waals interactions in zeolites with periodic DFT: Physisorption of n-Alkanes in ZSM-22

Rasmus Y. Brogaard, Poul G. Moses, Jens K. Nørskov*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Structure and physisorption energy of alkanes in ZSM-22 are investigated using periodic density functional theory employing the new BEEF-vdW functional. Good agreement with experimental data is obtained, illustrating successful modeling of the van der Waals forces responsible for the adsorption. All calculations were performed on a single level of theory, and the method therefore provides an attractive possibility for an accurate theoretical description of the confinement effects observed in zeolite catalysis. Graphical Abstract: [Figure not available: see fulltext.]

Original languageEnglish
JournalCATALYSIS LETTERS
Volume142
Issue number9
Pages (from-to)1057-1060
Number of pages4
ISSN1011-372X
DOIs
Publication statusPublished - 2012
Externally publishedYes

Keywords

  • Adsorption
  • Alkanes
  • DFT
  • Heterogeneous catalysis
  • Hydrocarbons
  • Zeolites

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