Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal–organic frameworks

Hydrogen storage and delivery in eight representative metal–organic frameworks (MOFs) was investigated using grand canonical Monte Carlo (GCMC) simulations. The simulations demonstrate that the optimal isosteric heat of adsorption (Qst) for maximum hydrogen delivery using MOFs is approximately 20 kJ/mol. The results also suggest that increasing the Qst for MOFs with large surface areas (>4800 m2/g) is required to attain current hydrogen storage targets in terms of deliverable capacity.