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Catalysis Letters

, Volume 142, Issue 9, pp 1057–1060 | Cite as

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
Article

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

Keywords

DFT Zeolites Hydrocarbons Adsorption Alkanes Heterogeneous catalysis 

Notes

Acknowledgments

Work supported in part by the US. Department of Energy under contract number DE-AC02-76SF00515.

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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Rasmus Y. Brogaard
    • 1
  • Poul G. Moses
    • 1
    • 3
  • Jens K. Nørskov
    • 1
    • 2
  1. 1.SUNCAT Center for Interface Science and Catalysis, Department of Chemical EngineeringStanford UniversityStanfordUSA
  2. 2.SUNCAT Center for Interface Science and CatalysisSLAC National Accelerator LaboratoryMenlo ParkUSA
  3. 3.Haldor Topsøe A/SKgs. LyngbyDenmark

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