Improved design of metal-organic frameworks for efficient hydrogen storage at ambient temperature: A multiscale theoretical investigation

A multiscale theoretical technique is used to examine the combination of different approaches for hydrogen storage enhancement in metal-organic frameworks at room temperature and high pressure by implementation lithium atoms in linkers. Accurate MP2 calculations are performed to obtain the hydrogen binding sites and parameters for the following grand canonical Monte Carlo (GCMC) simulations. GCMC calculations are employed to obtain the hydrogen uptake at different thermodynamic conditions. The results obtained demonstrate that the combination of different approaches can improve the hydrogen uptake significantly. The hydrogen content reaches 6.6 wt% at 300 K and 100 bar satisfying DOE storage targets (5.5 wt%). [Display omitted] •We model metal-organic framework (MOF) with lithium atoms for hydrogen storage purposes.•We examine sorption properties of Li-modified and unmodified MOF.•Lithium atoms significantly enhance hydrogen sorption in MOF.•The hydrogen content reaches DOE storage target at 300 K and 100 bar.