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