The application of molecular dynamics and computer graphics techniques to understand the structure and the dynamics of different exchanged metal cations in zeolite-A, ZSM-5 and mordenite is described. The specific information derived from the above investigations include the distribution of the exchanged cations as well as the aluminum ions in the zeolite frameworks. The relevance of this information to their adsorption and catalytic properties, in many industrially important processes are studied. The illustrative examples include the molecular sieving effect of zeolite-A for the separation of O2 and N2, the role of multivalent cations in ZSM-5 for the deNOx process and the distribution of aluminum in mordenite.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry