SIMULATION OF HYDROGEN ADSORPTION IN MOLECULAR SIEVES

The grand canonical Monte Carlo (GCMC) technique is used to investigate the adsorption capacity of hydrogen in AlPO 4 and AFT molecular sieves. Results show that the hydrogen storage capacities of AlPO 4 and AFT are 513 m3/g and 475 m3/g respectively at 77 K and 10 MPa. By applying Dubinin–Astakhov (DA) micropore analysis method, it is found that the apertures of AlPO 4-18 zeolite mainly distribute in the range of 8–25 Å, and the apertures of AFT zeolite mainly distribute in the range of 10–28 Å. AlPO 4-18 zeolite contains more micropores, which enhance the adsorption energy and enable the hydrogen to arise capillary condensation. It proves that, the microlization of the pore structure will facilitate the adsorption of hydrogen.