Show simple item record

dc.contributor.authorSuetin, Mikhail
dc.contributor.authorPeskov, Maxim
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2019-01-22T12:34:51Z
dc.date.available2019-01-22T12:34:51Z
dc.date.issued2018-12-20
dc.identifier.citationSuyetin M, Peskov MV, Schwingenschlögl U (2018) Computational Tuning of the Paddlewheel tcb-MOF Family for Advanced Methane Sorption. ACS Applied Energy Materials. Available: http://dx.doi.org/10.1021/acsaem.8b00757.
dc.identifier.issn2574-0962
dc.identifier.issn2574-0962
dc.identifier.doi10.1021/acsaem.8b00757
dc.identifier.urihttp://hdl.handle.net/10754/630929
dc.description.abstractA 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).
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acsaem.8b00757
dc.subjectdensity functional theory
dc.subjectmaterial design
dc.subjectmetal−organic framework
dc.subjectmethane storage
dc.subjectmolecular mechanics
dc.subjectMonte Carlo
dc.titleComputational Tuning of the Paddlewheel tcb-MOF Family for Advanced Methane Sorption
dc.typeArticle
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Center
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalACS Applied Energy Materials
kaust.personSuetin, Mikhail
kaust.personPeskov, Maxim
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2019-01-28T00:00:00Z
dc.date.published-online2018-12-20
dc.date.published-print2019-01-28


Files in this item

Thumbnail
Name:
paper.pdf
Size:
1.652Mb
Format:
PDF
Description:
Accepted Manuscript

This item appears in the following Collection(s)

Show simple item record