INVESTIGADORES
SERRA Ramiro Marcelo
artículos
Título:
DFT study of Li+ and Na+ positions in mordenites and hydration stability
Autor/es:
FELIPE S. VILHENA; RAMIRO M. SERRA; ALICIA V. BOIX; GLAUCIO B. FERREIRA; JOSÉ WALKIMAR CARNEIRO
Revista:
Computational and Theoretical Chemistry
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2016
Resumen:
Mordenite is a type of zeolite used in catalysis processes and in the selective adsorption of gases. Theproperties of this material are related to the presence of aluminium atoms and exchangeable cations in thestructure. In this work, we performed DFT periodic calculations of cationic mordenites X8Al8Si40O96 andX4Al4Si44O96 (X = Li+or Na+) and the corresponding hydrated species. Calculations of Li+and Na+mordenites indicated preference for the aluminium atoms to occupy T3 and T4 sites. In this configuration,the alkaline cations have preference for the two channels 8MRz and 12MRz along [001] crystallographicaxis. In the hydrated structures, the alkaline cations have preference for the side pockets (8MRy along[010] direction). Hydrated structures with high aluminium content have a stability caused by interaction ofthe alkaline cations with water molecules and oxygen atoms of the framework.
