Understanding Aluminum Location and Non-framework Ions Effects on Alkane Adsorption in Aluminosilicates: A Molecular Simulation Study
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- 作者：Bei Liu ; Elena Garcí ; a-Pé ; rez ; David Dubbeldam ; Berend Smit ; Sofí ; a Calero
- 刊名：Journal of Physical Chemistry C
- 出版年：2007
- 出版时间：July 19, 2007
- 年：2007
- 卷：111
- 期：28
- 页码：10419 - 10426
- 全文大小：550K
- 年卷期：v.111,no.28(July 19, 2007)
- ISSN：1932-7455
文摘
In our previous work, a computational method to characterize framework aluminum in aluminosilicates wasproposed (García-Pérez, E., et al. Angew. Chem., Int. Ed. 2007, 46, 276). In this work, the method wasadopted to identify the most likely positions of aluminum in TON, FER, and MOR zeolites and to understandtheir different adsorption behaviors in detail. The simulations show that the location of aluminum affectsthe positions of the ions, and thus influences the adsorption. With the determined structures, the effects ofnon-framework ions on the adsorption behaviors of alkanes in these zeolites were studied systematicallyand the relations of the macroscopic adsorption behaviors of alkanes to their microscopic structureswere elucidated. The results provided a better understanding of the influences of the position and density ofaluminum on adsorption in zeolites from a microscopic level that may guide the future rational synthesis ofnew structures.