Computational Tuning of the Paddlewheel tcb-MOF Family for Advanced Methane Sorption

Mikhail Suetin, Maxim Peskov, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


A series of metal–organic frameworks (MOFs) with tcb net topology and linkers of increasing size (combining triple bonds and benzene rings) is computationally designed using molecular mechanics and density functional theory. By grand canonical Monte Carlo simulations, we identify MOFs with outstanding methane total uptakes and working capacities, satisfying the targets of the U.S. Department of Energy for automobile applications in cold weather regions (50 wt %, 263 cm3(STP)cm–3). For example, the 5B MOF achieves at 298 K working capacities of 52.2 wt % at 5–65 bar and 61.9 wt % at 5–80 bar. The 3B MOF exhibits at 298 K the most balanced (gravimetric versus volumetric) total uptake and working capacity in the family of tcb-MOFs: 28.4 wt %, 160.9 cm3(STP)cm–3 at 35 bar and 23.0 wt %, 130.3 cm3(STP)cm–3 at 5–35 bar (exceeding the benchmarks of IRMOF-6, PCN-14, Ni-MOF-74, Al-soc-MOF-1, MOF-5, MOF-205), 38.4 wt %, 218.0 cm3(STP)cm–3 at 65 bar and 33.0 wt %, 187.5 cm3(STP)cm–3 at 5–65 bar (exceeding the benchmarks of IRMOF-6, PCN-14, Ni-MOF-74, HKUST-1, NU-111, NOTT-101a), 41.6 wt %, 235.9 cm3(STP)cm–3 at 80 bar and 36.2 wt %, 205.3 cm3(STP)cm–3 at 5–80 bar (exceeding the benchmarks of Ni-MOF-74, MOF-5, MOF-205, HKUST-1).
Original languageEnglish (US)
Pages (from-to)222-231
Number of pages10
JournalACS Applied Energy Materials
Issue number1
StatePublished - Dec 20 2018

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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