High-Throughput Screening of Metal-Organic Frameworks for the Impure Hydrogen Storage Supplying to a Fuel Cell Vehicle

Metal-organic frameworks (MOFs), as typical porous materials, have been widely used for gas storage. However, impurities usually coexist in the stored gas, which will affect the deliverable capacity of the target gas. In this work, H-2 gas (the target gas) adsorption process in 504 MOFs accompanied by impurities is screened by using a grand canonical Monte Carlo simulation method. The effects of the impurities, namely, CH4, O-2, CO2, He, N-2, Ar, and H2O, on the H-2 deliverable capacity and regenerability are examined in the pressure between 35,000 kPa and 160 kPa at 298 K. The relationships between deliverable capacities of 504 MOFs and their material properties such as porosities, pore size, pore volumes, and surface areas are identified. Results show that the gravimetric deliverable capacity of 504 MOFs increases with porosity and surface area. XAWVUN is the best for the gravimetric deliverable capacity, and meanwhile, it has a fairly high volumetric deliverable capacity of H-2 among 504 MOFs. The distributions of the adsorbed H-2 molecules in XAWVUN display randomly. The impurities have no effect on the H-2 adsorption in XAWVUN. The above results can guide to screen the best adsorbent for H-2 storage supplying to a fuel cell vehicle.