Theoretical estimation of ordered metal species in zeolite pores

The combination of computational techniques such as computer graphics (CG), molecular dynamics (MD) and quantum chemistry (QC) methods are demostrated to be effective for investigating the dynamics and formation of ordered metal species in zeolite pores. The behavior of metal atoms in all-silicon mordenite and ion-exchanged mordenite with Si/Al = 5 have been studied. The MD calculations on mordenite containing many metals in its pore confirm that the zeolite framework is rigid enough to hold the metal particles. In addition to the cohesive force, the concentration, the size of metal particles and size matching to the pore structure of zeolite also influence the ordering and the stability of metals. It is suggested from MD calculations and confirmed by QC calculations that the exchanged cations stabilize the ordering of metal particles in the zeolite pore.