DC Field | Value | Language |
---|---|---|
dc.contributor.author | Park, Junkil | ko |
dc.contributor.author | Suh, Bong Lim | ko |
dc.contributor.author | Kim, Jihan | ko |
dc.date.accessioned | 2020-08-13T00:55:38Z | - |
dc.date.available | 2020-08-13T00:55:38Z | - |
dc.date.created | 2020-08-05 | - |
dc.date.created | 2020-08-05 | - |
dc.date.created | 2020-08-05 | - |
dc.date.created | 2020-08-05 | - |
dc.date.issued | 2020-06 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY C, v.124, no.24, pp.13162 - 13167 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/10203/275810 | - |
dc.description.abstract | A Mg-IRMOF-74-III structure with azopyridine molecules attached to its unsaturated metal sites is proposed as a new photoresponsive metal-organic framework (MOF) for CO2 capture. Computational simulations indicate that the photochemically induced trans-to-cis transition of the material leads to significant alteration in the CO2 capacity. Specifically, the grand canonical Monte Carlo simulation showed a CO2 adsorption capacity of 89.6 cm(3)/g at the trans phase, which is higher than any other photoresponsive MOF reported thus far. Moreover, a large desorption capacity of 82.7% can be explained from significant alteration of the pore size distribution that comes from the trans-to-cis transition. Our work is anticipated to provide a blueprint for computational designing of the new photoresponsive MOF prior to the actual experimental synthesis. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Computational Design of a Photoresponsive Metal-Organic Framework for Post Combustion Carbon Capture | - |
dc.type | Article | - |
dc.identifier.wosid | 000549942500029 | - |
dc.identifier.scopusid | 2-s2.0-85090056331 | - |
dc.type.rims | ART | - |
dc.citation.volume | 124 | - |
dc.citation.issue | 24 | - |
dc.citation.beginningpage | 13162 | - |
dc.citation.endingpage | 13167 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY C | - |
dc.identifier.doi | 10.1021/acs.jpcc.0c01878 | - |
dc.contributor.localauthor | Kim, Jihan | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | OPTIMAL PORE-SIZE | - |
dc.subject.keywordPlus | CO2 ADSORPTION | - |
dc.subject.keywordPlus | DIOXIDE | - |
dc.subject.keywordPlus | APPROXIMATION | - |
dc.subject.keywordPlus | BEHAVIOR | - |
dc.subject.keywordPlus | RELEASE | - |
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