Title: Enantioselective Adsorption Characteristics of Aluminum-Substituted MFI Zeolites
Authors: Caremans, Tom P ×
Van Erp, Titus
Dubbeldam, David
Castillo, Juan Manuel
Martens, Johan
Calero, Sofia #
Issue Date: Aug-2010
Publisher: Amer chemical soc
Series Title: Chemistry of materials vol:22 issue:16 pages:4591-4601
Abstract: Using computer simulations, we have studied the adsorption of racemic and scalemic mixtures of 4-ethyl-4-methyloctane molecules in aluminum-substituted MFI zeolites containing positively charged ions. Our results show that aluminum distribution affects the shape of the enantiopure adsorption isotherms, which is contrary to previously established results on linear alkanes. In addition, we examined the enantiospecific adsorption at maximum loading conditions. For enantiopure and racemic mixtures, the fraction of S- and R-enantiomers in the adsorbed phase is identical to that of the gas phase. However, when the external gas contains a scalemic mixture, the dominant enantiomeric fraction might either increase or decrease upon adsorption, depending on the aluminum distribution and on the type of cations. We provide a theoretical explanation for both types of adsorption characteristics. Our findings open perspectives for new approaches of enantioseparation that do not require a chiral adsorbent.
ISSN: 0897-4756
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Centre for Surface Chemistry and Catalysis
× corresponding author
# (joint) last author

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