In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks

dc.citation.firstpage186
dc.citation.issueNumber1
dc.citation.journalTitleThe Journal of Physical Chemistry C
dc.citation.lastpage195
dc.citation.volumeNumber119
dc.contributor.authorBao, Yi
dc.contributor.authorMartin, Richard L.
dc.contributor.authorSimon, Cory
dc.contributor.authorHaranczyk, Maciej
dc.contributor.authorSmit, Berend
dc.contributor.authorDeem, Michael W.
dc.date.accessioned2015-01-16T16:13:07Z
dc.date.available2015-01-16T16:13:07Z
dc.date.issued2015
dc.description.abstractMetal-organic frameworks (MOFs) are actively being explored as potential adsorbed natural gas storage materials for small vehicles. Experimental exploration of potential materials is limited by the throughput of synthetic chemistry. We here describe a computational methodology to complement and guide these experimental efforts. The method uses known chemical transformations in silico to identify MOFs with high methane deliverable capacity. The procedure explicitly considers synthesizability with geometric requirements on organic linkers. We efficiently search the composition and conformation space of organic linkers for 9 MOF networks, finding 48 materials with higher predicted deliverable capacity (at 65 bar storage, 5.8 bar depletion, and 298 K) than MOF-5 in 4 of the 9 networks. The best material has a predicted deliverable capacity 8% higher than that of MOF-5.
dc.identifier.citationBao, Yi, Martin, Richard L., Simon, Cory, et al.. "In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks." <i>The Journal of Physical Chemistry C,</i> 119, no. 1 (2015) American Chemical Society: 186-195. http://dx.doi.org/10.1021/jp5123486.
dc.identifier.doihttp://dx.doi.org/10.1021/jp5123486
dc.identifier.urihttps://hdl.handle.net/1911/78924
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society.
dc.subject.keywordMOF
dc.subject.keywordmethane storage
dc.subject.keyworddeliverable capacity
dc.titleIn Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpost-print
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