Dr. Sang Soo Han, Dr. Dong Hyun Jung, Dr. Seung-Hoon Choi and Prof. Jiyoung Heo Lithium-Functionalized Metal–Organic Frameworks that Show >10 wt % H2 Uptake at Ambient Temperature ChemPhysChem 14
Grand designs: Grand canonical Monte Carlo simulations with a first-principles-based force field show that metal–organic frameworks (MOFs) with Li functional groups (i.e. CLi bonds) offer exceptional H2 uptake at ambient temperature (see picture). 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 %, much higher than the corresponding values with pristine MOFs.
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