TY - JOUR
T1 - Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates
T2 - A molecular simulation study
AU - Liu, Bei
AU - García-Pérez, Elena
AU - Dubbeldam, David
AU - Smit, Berend
AU - Calero, Sofía
PY - 2007/7/19
Y1 - 2007/7/19
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=34547540825&partnerID=8YFLogxK
U2 - 10.1021/jp0683521
DO - 10.1021/jp0683521
M3 - Article
AN - SCOPUS:34547540825
VL - 111
SP - 10419
EP - 10426
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7455
IS - 28
ER -