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dc.contributor.authorFındıkçı, İlknur Eruçar
dc.contributor.authorAltıntaş, Ç.
dc.contributor.authorKeskin, S.
dc.date.accessioned2018-09-24T13:03:38Z
dc.date.available2018-09-24T13:03:38Z
dc.date.issued2018-01
dc.identifier.issn1944-8244en_US
dc.identifier.urihttp://hdl.handle.net/10679/5966
dc.identifier.urihttps://pubs.acs.org/doi/abs/10.1021/acsami.7b18037
dc.description.abstractMetal organic frameworks (MOFs) have been considered as one of the most exciting porous materials discovered in the last decade. Large surface areas, high pore volumes, and tailorable pore sizes make MOFs highly promising in a variety of applications, mainly in gas separations. The number of MOFs has been increasing very rapidly, and experimental identification of materials exhibiting high gas separation potential is simply impractical. High throughput computational screening studies in which thousands of MOFs are evaluated to identify the best candidates for target gas separation is crucial in directing experimental efforts to the most useful materials. In this work, we used molecular simulations to screen the most complete and recent collection of MOFs from the Cambridge Structural Database to unlock their CH4/H-2 separation performances. This is the first study in the literature, which examines the potential of all existing MOFs for adsorption-based CH4/H-2 separation. MOFs (4350) were ranked based on several adsorbent evaluation metrics including selectivity, working capacity, adsorbent performance score, sorbent selection parameter, and regenerability. A large number of MOFs were identified to have extraordinarily large CH4/H-2 selectivities compared to traditional adsorbents such as zeolites and activated carbons. We examined the relations between structural properties of MOFs such as pore sizes, porosities, and surface areas and their selectivities. Correlations between the heat of adsorption, adsorbility, metal type of MOFs, and selectivities were also studied. On the basis of these relations, a simple mathematical model that can predict the CH4/H-2 selectivity of MOFs was suggested, which will be very useful in guiding the design and development of new MOFs with extraordinarily high CH4/H-2 separation performances.en_US
dc.description.sponsorshipEuropean Research Council (ERC) under the European Union's Horizon research and innovation programme (ERC-Starting Grant)
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/756489-COSMOS
dc.relation.ispartofACS Applied Materials and Interfaces
dc.rightsrestrictedAccess
dc.titleHigh-throughput computational screening of the metal organic framework database for CH4/H-2 separationsen_US
dc.typeArticleen_US
dc.peerreviewedyesen_US
dc.contributor.departmentÖzyeğin University
dc.contributor.authorID(ORCID 0000-0002-6059-6067 & YÖK ID 260094) Eruçar, İlknur
dc.contributor.ozuauthorFındıkçı, İlknur Eruçar
dc.identifier.volume10en_US
dc.identifier.issue4en_US
dc.identifier.startpage3668en_US
dc.identifier.endpage3679en_US
dc.identifier.wosWOS:000424728800059
dc.identifier.doi10.1021/acsami.7b18037en_US
dc.subject.keywordsMetal organic frameworken_US
dc.subject.keywordsAdsorptionen_US
dc.subject.keywordsSeparationen_US
dc.subject.keywordsSelectivityen_US
dc.subject.keywordsRegenerabilityen_US
dc.identifier.scopusSCOPUS:2-s2.0-85041442218
dc.contributor.authorFemale1
dc.relation.publicationcategoryArticle - International Refereed Journal - Institutional Academic Staff


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