Year of publication
2012
Journal
Catalysis Letters
Issue
9
Volume
142
Starting page
1057
Ending page
1060
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.
Keywords
dft; zeolites; hydrocarbons; adsorption; alkanes; heterogeneous catalysis; density-functional theory; bronsted-acid-site; dispersion corrections; diatomic-molecules; chemical accuracy; force-field; h-fau; adsorption; hydrocarbons; conversion
Research Areas
Funding sources
SUNCAT People