Molecular Simulation of Hydrogen Storage in Ion-Exchanged X Zeolites

[摘要] Grand Canonical Monte Carlo (GCMC) method was employed to simulate the adsorption properties of molecular hydrogen on ion-exchanged X zeolites at 100–293 K and pressures up to 10 MPa in this paper. The effect of cation type, temperature, and pressure on hydrogen adsorption capacity, heat of adsorption, adsorption sites, and adsorption potential energy of ion-exchanged X zeolites was analyzed. The results indicate that the hydrogen adsorption capacity increases with the decrease in temperatures and the increase in pressures and decreases in the order ofKX

[学科分类] 材料工程