Abstract
Based on the first-principles derived force fields and grand canonical Monte Carlo simulations, we find that the catenated metal-organic frameworks outperform the noncatenated structures, in terms of H2 separation from other gases (CH4, CO and CO2) and H2 adsorption by Li doping. A system utilizing IRMOF-11 (or IRMOF-13) for hydrogen separation and Li-doped IRMOF-9 for hydrogen storage is therefore proposed, with hydrogen uptake of 4.91 wt% and 36.6 g/L at 243 K and 100 bar for Li-doped IRMOF-9, which is close to the 2017 DOE target. It is promising to find appropriate microporous materials for hydrogen purification and storage at ambient conditions with structure catenated.
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