Adsorption of hydrogen in covalent organic frameworks: Comparison of simulations and experiments

In this work, grand canonical Monte Carlo (GCMC) simulations were performed to investigate the adsorption properties of H2 in 2D and 3D covalent organic frameworks (COFs) with different surface areas and different pore volumes. Good agreements between the simulated and the available experimental data from the literature have been found, indicating the reliability of the theoretical model. We showed also that the buoyancy correction for the adsorbed layer, suggested to correct the adsorbed amount is inadequate. In addition, this work demonstrates that the electrostatic interactions between H2 molecules and the COF framework play almost no role at 77 and 298 K, while the pore volume and surface area have the dominant effect on the hydrogen storage uptake at high pressure.