DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Kim, Jihan | - |
dc.contributor.advisor | 김지한 | - |
dc.contributor.author | Jeon, Min-Gyu | - |
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=949041&flag=dissertation | en_US |
dc.identifier.uri | http://hdl.handle.net/10203/295365 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 생명화학공학과, 2021.2,[iii, 27 p. :] | - |
dc.description.abstract | Metal-organic frameworks (MOFs), composed of organic linkers and inorganic metal nodes, are attracting attention in various fields due to their high surface area and micro-porosity. Although composite materials can lead to improved performance, developing new MOF composites requires a lot of resources, workforce, and time. Therefore, using computational methods to predict undiscovered MOF composites is a very efficient and time-saving way. In this research, an algorithm using geometrical information such as distance and angle was developed to quickly and accurately predict MOF composite candidates within having different dimensionalities. As a result, Three-Dimensional (3D) MOFs were screened to be matched with the Two-Dimensional (2D) MOFs (i.e. 2D MOF@3D MOF composite). Density Functional Theory (DFT) calculation was conducted to verify feasibility of the bonding through the interface. Finally, the computationally predicted 2D MOF@3D MOF composite materials were successfully synthesized and performed very well as chemiresistive sensor. This is the first case of predicting and synthesizing 2D MOF@3D MOF composites. Our research has an important implication on expanding the field of MOF composites by providing potentially synthesizable 2D MOF@3D MOF candidates. | - |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | Metal-Organic Framework▼aComputational Screening▼aDimensionality▼aDensity Functional Theory▼aChemiresistive Sensor | - |
dc.subject | 금속-유기 골격체▼a전산 스크리닝▼a2차원▼a3차원▼a밀도범함수 이론▼a센서 | - |
dc.title | Computational screening of two-dimensional@three-dimensional metal-organic frameworks composites | - |
dc.title.alternative | 2차원@3차원 금속-유기 골격체 복합물질 예측을 위한 전산 스크리닝 연구 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 325007 | - |
dc.description.department | 한국과학기술원 :생명화학공학과, | - |
dc.contributor.alternativeauthor | 전민규 | - |
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