INCAPE   05401
INSTITUTO DE INVESTIGACIONES EN CATALISIS Y PETROQUIMICA "ING. JOSE MIGUEL PARERA"
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
DFT Study of Li, na and K positions in mordenites: implication for the adsorption properties
Autor/es:
FELIPE VILHENA; RAMIRO M. SERRA; ALICIA V. BOIX; WALKIMAR CANEIRO
Lugar:
Pirenopolis
Reunión:
Simposio; XVIII Simposio brasilero de Quimica Teorica; 2015
Resumen:
Zeolites are natural or synthetic micropourous materials composed of tetrahedral [SiO4] and [(AlO)4)-] unities used in a broad range of processes1. The substitution of silicon (Si4+) for aluminium (Al3+) causes a negative charge in the structures which is compensated by the presence of exchangeable cations. An important parameter in zeolites is the Si/Al ratio which is easy to control experimentally, whereas the exact position of Al atoms in the framework and, consequently, of the cations is much more difficult. The alkaline cations in the zeolites influences the adsorption properties and their positions are strongly related to the Al distribution. In this work we performed periodic calculations of Li, Na and K mordenites with Si/Al ratio of 5 and 11. The aim of this work is to describe the preferential positions of the alkaline cations and their effects on the adsorption properties.