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dc.contributor.authorAltintas, C.
dc.contributor.authorAvci, G.
dc.contributor.authorDaglar, H.
dc.contributor.authorAzar, A. N. V.
dc.contributor.authorVelioglu, S.
dc.contributor.authorFındıkçı, İlknur Eruçar
dc.contributor.authorKeskin, S.
dc.date.accessioned2018-09-03T08:58:24Z
dc.date.available2018-09-03T08:58:24Z
dc.date.issued2018-05-23
dc.identifier.issn1944-8244en_US
dc.identifier.urihttp://hdl.handle.net/10679/5930
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/acsami.8b04600
dc.description.abstractMetal-organic frameworks (MOFs) are potential adsorbents for CO2 capture. Because thousands of MOFs exist, computational studies become very useful in identifying the top performing materials for target applications in a time-effective manner. In this study, molecular simulations were performed to screen the MOF database to identify the best materials for CO2 separation from flue gas (CO2/N-2) and landfill gas (CO2/CH4) under realistic operating conditions. We validated the accuracy of our computational approach by comparing the simulation results for the CO2 uptakes, CO2/N-2 and CO2/CH4 selectivities of various types of MOFs with the available experimental data. Binary CO2/N-2 and CO2/CH4 mixture adsorption data were then calculated for the entire MOF database. These data were then used to predict selectivity, working capacity, regenerability, and separation potential of MOFs. The top performing MOF adsorbents that can separate CO2/N-2 and CO2/CH4 with high performance were identified. Molecular simulations for the adsorption of a ternary CO2/N-2/CH4 mixture were performed for these top materials to provide a more realistic performance assessment of MOF adsorbents. The structure-performance analysis showed that MOFs with Delta Q(st)(0) > 30 kJ/mol, 3.8 angstrom < pore-limiting diameter < 5 angstrom, 5 angstrom < largest cavity diameter < 7.5 angstrom, 0.5 < phi < 0.75, surface area < 1000 m(2)/g, and rho > 1 g/cm(3) are the best candidates for selective separation of CO2 from flue gas and landfill gas. This information will be very useful to design novel MOFs exhibiting high CO2 separation potentials. Finally, an online, freely accessible database https://cosmoserc.ku.edu.tr was established, for the first time in the literature, which reports all of the computed adsorbent metrics of 3816 MOFs for CO2/N-2, CO2/CH4, and CO2/N-2/CH4 separations in addition to various structural properties of MOFs.en_US
dc.description.sponsorshipEuropean Research Council
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/756489-COSMOS
dc.relation.ispartofACS Applied Materials & Interfaces
dc.rightsrestrictedAccess
dc.titleDatabase for CO2 separation performances of MOFs based on computational materials screeningen_US
dc.typeArticleen_US
dc.peerreviewedyesen_US
dc.publicationstatusPublisheden_US
dc.contributor.departmentÖzyeğin University
dc.contributor.authorID260094
dc.contributor.ozuauthorFındıkçı, İlknur Eruçar
dc.identifier.volume10en_US
dc.identifier.issue20en_US
dc.identifier.startpage17257en_US
dc.identifier.endpage17268en_US
dc.identifier.wosWOS:000433404100037
dc.identifier.doi10.1021/acsami.8b04600en_US
dc.subject.keywordsCarbon dioxide captureen_US
dc.subject.keywordsFlue gas separationen_US
dc.subject.keywordsLandfill gas separationen_US
dc.subject.keywordsMOFen_US
dc.subject.keywordsMolecular simulationsen_US
dc.subject.keywordsSelectivityen_US
dc.identifier.scopusSCOPUS:2-s2.0-85046693749
dc.contributor.authorFemale1


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