Lithium-Functionalized Metal-Organic Frameworks that Show >10 wt% H2 Uptake at Ambient Temperature
- Lithium-Functionalized Metal-Organic Frameworks that Show >10 wt% H2 Uptake at Ambient Temperature
- 한상수; 정동현; 최승훈; 허지영
- Metal-organic framework; Lithium; H2 uptake; Ambient temperature; Grand canonical Monte Carlo simulation; Force field; Ab initio calculation
- Issue Date
- VOL 14, NO 12, 2698-2703
- 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. CLi 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.
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