The effect of chemical composition on the properties of LTA zeolite: A theoretical study

Abstract The electronic properties of LTA-type zeolites in their siliceous, aluminized, and ferric frameworks compositions, all of which were selected in their sodium ion-exchange form and under anhydrous conditions, were studied through DFT computations. In the case of an aluminized framework, it was found that the non-Lowensteinian configuration is not only energetically more favorable but also has better electronic conductivity than the Lowensteinian framework. The two different ferric frameworks under consideration presented distinct magnetic nature and higher acidity compared to aluminized ones. Furthermore, it was observed that the purely siliceous LTA framework presented an inversion in the Lowdin charge trace behavior, suggesting that it is associated with its hydrophobic nature.