Hydrogen Storage in Mesoporous Coordination Frameworks: Experiment and Molecular Simulation

A porous coordination framework material, Zn4O(BDC)(BTB)4/3(labeled 1for simplification), has been prepared and applied to hydrogen storage. Its storage capacity has been measured, and the absolute and excess H2adsorption 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 H2adsorption in this material. The simulation results successfully reproduce the experimentally determined hydrogen uptake in 1at T= 77 K and in the pressure range 0−20 bar. Furthermore, the simulation predicts that the hydrogen capacity in 1reaches 9.5 wt % at 77 K and 100 bar, which is among the highest reported in the literature to date. Clearly, this material is a promising adsorbent for hydrogen storage.