Year of publication:
2012
Journal:
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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