Molecular simulation of hydrogen storage in ion-exchanged Mazzite and Levyne zeolites

摘要: The ion-exchanged zeolites Mazzite and Levyne with alkali metal cation (Na+), acid proton (H+) alkaline earth (Ca2+), have been used to analyze the effect of framework structures, micropore volume, pore sizes exchangeable cations on hydrogen storage at different temperatures pressures using grand canonical Monte Carlo (GCMC) method. simulation data clearly show that a larger volume suitable size near kinetic diameter molecule are main factors affecting capacity. In addition, choosing an appropriate could also produce strong electric field encapsulate in small cages, which would be beneficial for storage.