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Outstanding methane gravimetric working capacity of computationally designed rhr-MOFs

dc.contributor.authorSuetin, Mikhail
dc.contributor.authorPeskov, Maxim
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2019-10-01T12:43:42Z
dc.date.available2019-10-01T12:43:42Z
dc.date.issued2019-07-29
dc.identifier.citationSuyetin, M., Peskov, M. V., & Schwingenschlögl, U. (2019). Outstanding methane gravimetric working capacity of computationally designed rhr-MOFs. Microporous and Mesoporous Materials, 290, 109621. doi:10.1016/j.micromeso.2019.109621
dc.identifier.doi10.1016/j.micromeso.2019.109621
dc.identifier.urihttp://hdl.handle.net/10754/656825
dc.description.abstractA 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.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
dc.publisherElsevier BV
dc.relation.urlhttps://linkinghub.elsevier.com/retrieve/pii/S1387181119304780
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Microporous and Mesoporous Materials. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Microporous and Mesoporous Materials, [[Volume], [Issue], (2019-07-29)] DOI: 10.1016/j.micromeso.2019.109621 . © 2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectMetal-organic framework
dc.subjectrhr topology
dc.subjectMethane sorption
dc.subjectWorking capacity
dc.subjectDesign
dc.titleOutstanding methane gravimetric working capacity of computationally designed rhr-MOFs
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.journalMicroporous and Mesoporous Materials
dc.rights.embargodate2021-07-29
dc.eprint.versionPost-print
kaust.personSuetin, Mikhail
kaust.personPeskov, Maxim
kaust.personSchwingenschlögl, Udo
dc.date.published-online2019-07-29
dc.date.published-print2019-12


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