Abstract
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.
| Original language | English |
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| Pages (from-to) | 12088-12096 |
| Number of pages | 9 |
| Journal | Journal of Physical Chemistry B |
| Volume | 107 |
| Issue number | 44 |
| DOIs | |
| Publication status | Published - 6 Nov 2003 |
| Externally published | Yes |