Hydrogen Storage in Mesoporous Coordination Frameworks: Experiment and Molecular Simulation

A porous coordination framework material, Zn4O(BDC)(BTB)(4/3) (labeled 1 for simplification). has been prepared and applied to hydrogen storage. Its storage capacity has been measured, and the absolute and excess H-2 adsorption uptakes reach 6.23 and 5.43 wt % at 77 K and 20 bar, respectively. Moreover, a multiscale simulation method, which combines first-principles calculation and grand canonical Monte Carlo simulation, has been used to evaluate H2 adsorption in this material. The simulation results Successfully reproduce the experimentally determined hydrogen uptake in 1 at T = 77 K and in the pressure range 0-20 bar. Furthermore, the simulation predicts that the hydrogen capacity in 1 reaches 9.5 wt % at 77 K and 100 bar, which is among the highest reported in the literature to date. Clearly, this material is it promising adsorbent for hydrogen Storage.