High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide

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dc.citation.journalTitleScientific Reportsen_US
dc.citation.volumeNumber6en_US
dc.contributor.authorBae, Hyeonhuen_US
dc.contributor.authorPark, Minwooen_US
dc.contributor.authorJang, Byungryulen_US
dc.contributor.authorKang, Yuraen_US
dc.contributor.authorPark, Jinwooen_US
dc.contributor.authorLee, Hosiken_US
dc.contributor.authorChung, Haegeunen_US
dc.contributor.authorChung, ChiHyeen_US
dc.contributor.authorHong, Suklyunen_US
dc.contributor.authorKwon, Yongkyungen_US
dc.contributor.authorYakobson, Boris I.en_US
dc.contributor.authorLee, Hoonkyungen_US
dc.date.accessioned2016-04-04T20:15:21Z
dc.date.available2016-04-04T20:15:21Z
dc.date.issued2016en_US
dc.description.abstractNanostructured materials, such as zeolites and metal-organic frameworks, have been considered to capture CO2. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures. We perform a high-throughput screening for selective CO2 capture from flue gases by using first principles thermodynamics. We find that elements with empty d orbitals selectively attract CO2 from gaseous mixtures under low CO2 pressures (~10−3 bar) at 300 K and release it at ~450 K. CO2 binding to elements involves hybridization of the metal dorbitals with the CO2 π orbitals and CO2-transition metal complexes were observed in experiments. This result allows us to perform high-throughput screening to discover novel promising CO2 capture materials with empty d orbitals (e.g., Sc– or V–porphyrin-like graphene) and predict their capture performance under various conditions. Moreover, these findings provide physical insights into selective CO2capture and open a new path to explore CO2 capture materials.en_US
dc.identifier.citationBae, Hyeonhu, Park, Minwoo, Jang, Byungryul, et al.. "High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide." <i>Scientific Reports,</i> 6, (2016) Macmillan Publishers Limited: http://dx.doi.org/10.1038/srep21788.
dc.identifier.doihttp://dx.doi.org/10.1038/srep21788en_US
dc.identifier.urihttps://hdl.handle.net/1911/88840
dc.language.isoengen_US
dc.publisherMacmillan Publishers Limited
dc.rightsThis work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material.en_US
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en_US
dc.titleHigh-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxideen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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