Simulating the effect of nonframework cations on the adsorption of alkanes in MFI-type zeolites

被引：92
作者：
Beerdsen, E
Dubbeldam, D
Smit, B
Vlugt, TJH
Calero, S
机构：
[1] Univ Amsterdam, Dept Chem Engn, NL-1018 WV Amsterdam, Netherlands
[2] Univ Utrecht, Dept Interfaces, NL-3584 CH Utrecht, Netherlands
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 44期
关键词：
D O I：
10.1021/jp035229q
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：12088 / 12096
页数：9
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