DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Kim, Jihan | - |
dc.contributor.advisor | 김지한 | - |
dc.contributor.author | Park, Junkil | - |
dc.date.accessioned | 2022-04-21T19:31:33Z | - |
dc.date.available | 2022-04-21T19:31:33Z | - |
dc.date.issued | 2021 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=949010&flag=dissertation | en_US |
dc.identifier.uri | http://hdl.handle.net/10203/295364 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 생명화학공학과, 2021.2,[iii, 21 p. :] | - |
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 $CO_{2}$ capture. Computational simulations indicate that the photochemically induced trans-to-cis transition of the material leads to significant alteration in the $CO_{2}$ capacity. Specifically, the grand canonical Monte Carlo simulation showed a $CO_{2}$ 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 | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | Metal-Organic Framework▼aCarbon Capture▼aPhotoresponsivity | - |
dc.subject | 금속-유기 구조체▼a탄소 포집▼a광반응성 | - |
dc.title | Computational design of a photoresponsive metal-organic framework for post combustion carbon capture | - |
dc.title.alternative | 연소 후 탄소 포집을 위한 새로운 광반응 금속 유기 구조체 고안 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 325007 | - |
dc.description.department | 한국과학기술원 :생명화학공학과, | - |
dc.contributor.alternativeauthor | 박준길 | - |
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