Investigation of the structural and mechanical properties of nanoporous in ABW and Li- ABW Zeolite by density functional theory calculations

In this paper, DFT calculations by using ultrasoft pseudo-potential technique are performed to investigate thestructural and mechanical properties of zeolite with ABW framework. All calculations are performed in the frameworkof Kohn-Sham DFT in order to obtain elastic property, bulk modulus, bulk modulus derivative, cohesive energy and axialelastic constant. We also investigated the effects of guest molecule and non-framework cations on bulk modulus and,cohesive energy by varying the ratio of Si/Al and considering the presence or lack of water molecules. Moreover, byillustrating band structure of the zeolite Li-ABW in the presence and absence of water molecules, we showed the effectsof guest molecule on electronic properties, observing the increase of band gap due to the presence of water molecules.

Keywords:

DFT , ABW Zeolite , Structural properties , Mechanical properties , Electronic properties