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Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22

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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.

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Acknowledgments

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

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Author notes

  1. Poul G. Moses

    Present address: Haldor Topsøe A/S, Nymøllevej 55, 2800, Kgs. Lyngby, Denmark

Authors and Affiliations

  1. SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, CA, 94305, USA

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

  2. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA, 94025, USA

    Jens K. Nørskov

Authors
  1. Rasmus Y. Brogaard
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  2. Poul G. Moses
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  3. Jens K. Nørskov
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Correspondence to Jens K. Nørskov.

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Brogaard, R.Y., Moses, P.G. & Nørskov, J.K. Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22. Catal Lett 142, 1057–1060 (2012). https://doi.org/10.1007/s10562-012-0870-9

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  • DOI: https://doi.org/10.1007/s10562-012-0870-9

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