Lithium-functionalized metal-organic frameworks that show >10 wt% H2 uptake at ambient temperature

We have used grand canonical Monte Carlo simulations with a first-principles-based force field to show that metal-organic frameworks (MOFs) with Li functional groups (i.e. C-Li bonds) allow for exceptional H2 uptake at ambient temperature. For example, at 298 K and 100 bar, IRMOF-1-4Li shows a total H2 uptake of 5.54 wt% and MOF-200-27Li exhibits a total H2 uptake of 10.30 wt%, which are much higher than the corresponding values with pristine MOFs. Li-functionalized MOF-200 (MOF-200-27Li) shows 11.84 wt% H2 binding at 243 K and 100 bar. These hydrogen-storage capacities exceed the 2015 DOE target of 5.5 wt% H2. Moreover, the incorporation of Li functional groups into MOFs provides more benefits, such as higher delivery amount, for H2 uptake than previously reported Li-doped MOFs.