Abstract
Lewis acidity of alkaline earth metal exchanged faujasite zeolite is investigated using density functional based reactivity descriptors with a 6T ring cluster which represents active site of the zeolite. We calculated global reactivity descriptors such as chemical hardness, chemical softness, electrophilicity index of the optimised cluster and local reactivity descriptors namely fukui function and relative electrophilicity of the exchanged cations at PWC/DNP (Double numerical with polarisation) and VWN-BP/DNP levels of theory. The electrophilicity index of the modelled clusters and relative electrophilicity values of the exchanged cations show that Lewis acidity of alkaline earth metal cation-exchanged zeolites decreases in the order: Mg2+>Ca2+>Sr2+>Ba2+, which is in agreement with the available experimental results.
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