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

Rasmus Brogaard, Poul Georg Moses, Jens K. Nørskov
Year of publication: 
Catalysis Letters

Structure and physisorption energy of alkanes in ZSM-22 are investigated using periodic density func- tional theory employing the new BEEF-vdW functional. Good agreement with experimental data is obtained, illustrating successful modeling of the van der Waals for- ces 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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Scientific Highlights - October 01, 2012