High-Capacity Hydrogen Storage in Porous Aromatic Frameworks with Diamond-like Structure

We have used the multiscale simulation method to evaluate the hydrogen storage performance of a recently designed new class of porous materials, PAF-30<i>X</i> (<i>X</i> = 1−4), with diamond-like structure. Our simulation results show that the hydrogen uptakes of PAFs mainly depend on their densities and free volumes. Among the four frameworks, PAF-304 and PAF-303 possess significantly higher gravimetric hydrogen uptakes than the recently reported covalent organic framework-102 (COF-102) and belong to the most promising candidates for hydrogen storage so far. In particular, at <i>T</i> = 298 K and 100 bar, the gravimetric hydrogen uptake of PAF-304 reaches 6.53 wt %, which is the highest among all of the present porous materials without modification.