A refined method to predict adsorption equilibrium of hydrogen on ZIF-8 for on board ship: GCMC and experimental study

A convenient method that can accurately calculate adsorption equilibrium data of hydrogen on MOFs is crucial to practical applications. The storage density of hydrogen on a target ship was employed to screen suitable adsorbents from ZIFs via GCMC simulations conducted to quantitatively evaluate the influences from the main textural parameters. ZIF-8 was selected to measure adsorption isotherms of nitrogen and hydrogen. A modified adsorption model was developed by comparing the accuracies of two Langmuirian equations. It shows that adsorption capacities of hydrogen on the ZIFs almost linearly increase in the specific surface areas and micro-pore volumes, and Tóth equation had higher prediction accuracies. By introducing the main textural parameters as the influencing factor, the adsorption model for ZIF-8 only resulted in a mean relative error about 0.12%. It suggests that the methodology presented is worth investigating for analyzing hydrogen adsorption on other categories of MOFs.