DOI

  • Joel Antúnez-García
  • D. H. Galván
  • Vitalii Petranovskii
  • Fabian N. Murrieta-Rico
  • Rosario I. Yocupicio-Gaxiola
  • Marina G. Shelyapina
  • Sergio Fuentes-Moyado

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-Löwensteinian configuration is not only energetically more favorable but also has better electronic conductivity than the Löwensteinian 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 Löwdin charge trace behavior, suggesting that it is associated with its hydrophobic nature.

Язык оригиналаанглийский
Номер статьи110557
Число страниц9
ЖурналComputational Materials Science
Том196
DOI
СостояниеОпубликовано - 1 авг 2021

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