Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study

Bei Liu, Elena García-Pérez, David Dubbeldam, Berend Smit, Sofía Calero

Research output: Contribution to journalArticleAcademicpeer-review

30 Citations (Scopus)

Abstract

In our previous work, a computational method to characterize framework aluminum in aluminosilicates was proposed (García-Pérez, E., et al. Angew. Chem., Int. Ed. 2007, 46, 276). In this work, the method was adopted to identify the most likely positions of aluminum in TON, FER, and MOR zeolites and to understand their different adsorption behaviors in detail. The simulations show that the location of aluminum affects the positions of the ions, and thus influences the adsorption. With the determined structures, the effects of non-framework ions on the adsorption behaviors of alkanes in these zeolites were studied systematically and the relations of the macroscopic adsorption behaviors of alkanes to their microscopic structures were elucidated. The results provided a better understanding of the influences of the position and density of aluminum on adsorption in zeolites from a microscopic level that may guide the future rational synthesis of new structures.

Original languageEnglish
Pages (from-to)10419-10426
Number of pages8
JournalJournal of Physical Chemistry C
Volume111
Issue number28
DOIs
Publication statusPublished - 19 Jul 2007
Externally publishedYes

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