The applicability of molecular dynamics (MD) and computer graphics (CG) to investigating the structure and function of ion-exchanged zeolites was demonstrated for (i)reproducing the known structures of various zeolites, (ii) determining the unknown positions of Al in T-site and exchanged cations, (iii) understanding the role of zeolite framework in CuZSM-5 for the direct decomposition of NO to N2 and O2, and (iv) understanding the dynamic mechanism in the molecular sieving process of O2 and N2 in A-type zeolites.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry