Outstanding methane gravimetric working capacity of computationally designed rhr-MOFs

Mikhail Suetin, Maxim Peskov, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review


A multi-scale approach is employed to design metal-organic frameworks (MOFs). The methane sorption properties are studied by grand canonical Monte Carlo simulations to reveal the structure-property relationship with respect to the methane total uptake and working capacity at different temperatures and pressures. We identify rhr-MOFs with outstanding gravimetric working capacity. For example, the BBB MOF (largest studied pore size) achieves a value of 60.7 wt% at 298 K and 5–65 bar.
Original languageEnglish (US)
Pages (from-to)109621
JournalMicroporous and Mesoporous Materials
StatePublished - Jul 29 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).


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