Simulating the Effect of Nonframework Cations on the Adsorption of Alkanes in MFI-type Zeolites

• Published in: The journal of physical chemistry. B Vol. 107; no. 44; pp. 12088 - 12096
• Main Authors: Beerdsen, Edith, Dubbeldam, David, Smit, Berend, Vlugt, Thijs J. H, Calero, Sofía
• Format: Journal Article
• Language: English
• Published: American Chemical Society 06.11.2003
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/jp035229q

We performed configurational-bias Monte Carlo (CBMC) simulations for the adsorption of methane, ethane, propane, butane, and isobutane in MFI-type zeolites with different concentration and nature of nonframework cations. Additional molecular simulations for a mixture of butane/isobutane in these MFI-type zeolites were carried out. The effect of the contentdensity and natureof nonframework cations was systematically analyzed, and our results show that even though all of the MFI-type zeolites are structurally similar, differences in the size and concentration of the nonframework cations lead to differences in their adsorptive properties and selectivity performance. For a given cation, the adsorption of alkanes in MFI increases with decreasing the nonframework cation concentration, and for a given Si/Al ratio, the adsorption of alkanes in MFI increases with decreasing atomic weight of the nonframework cation.