Hydrogen and methane storage in ultrahigh surface area Metal–Organic Frameworks

•Eight MOFs with ultrahigh surface areas were studied computationally.•MOF-399 will have the highest surface area and pore volume if successfully activated.•MOF-399 is predicted to outperform all other MOFs for gravimetric gas storage.

In this work we computationally studied eight Metal–Organic Frameworks (MOFs) which showed or is expected to have ultrahigh surface areas (NU-100, NU-108, NU-109, NU-110, MOF-180, MOF-200, MOF-210 and MOF-399). Successful activation for some of these MOFs have not been possible since their synthesis, and for most of them experimental surface area, pore volume and hydrogen and methane adsorption data do not exist. Geometric surface areas and pore volumes of these eight MOFs were calculated, and in order to assess their hydrogen and methane storage capacities adsorption isotherms were computed using grand canonical Monte Carlo simulations. Our results reveal that if it can be successfully activated MOF-399 will have the highest gravimetric surface area and pore volume (exceeding 7100 m2/g and 7.55 cm3/g) among all MOFs synthesized until now. Thanks to its substantially large pore volume MOF-399 is predicted to store much more hydrogen and methane in gravimetric terms compared to other ultrahigh surface area MOFs.

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