DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | 김지한 | - |
dc.contributor.advisor | Kim, Jihan | - |
dc.contributor.author | Kang, Shinyoung | - |
dc.date.accessioned | 2024-07-25T19:31:06Z | - |
dc.date.available | 2024-07-25T19:31:06Z | - |
dc.date.issued | 2023 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=1045845&flag=dissertation | en_US |
dc.identifier.uri | http://hdl.handle.net/10203/320633 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 생명화학공학과, 2023.8,[iii, 37 p. :] | - |
dc.description.abstract | Two-dimensional conductive metal-organic frameworks (2D-cMOFs) have been adopted in electrochemical sensing applications owing to their superior electrical conductivity and large surface area. Here, we performed a density functional theory (DFT) analysis to study the synergistic impact of introducing a secondary organic ligand to the 2D-cMOF system. In this study, cobalt-hexaiminobenzene (Co-HIB) and cobalt-2,3,6,7,10,11-hexaiminotriphenylene (Co-HITP) were combined to form a mixed ligand MOF named, Co-HIB-HITP. A DFT-level comparative study was designed to access stability, selectivity, and gas adsorption mechanism, important factors in sensing material development. A potential energy surface calculation predicted the structural stability of Co-HIB-HITP at larger interlayer displacement around 3.6 ~ 4.2 Å regions along the ab-plane than its unmixed states, Co-HIB and Co-HITP, indicating the tunability of the stacking mode using the mixed ligand system. Furthermore, the adsorption capabilities of NH3, H2S, NO, and NO2 exhibited the superiority of Co-HIB-HITP over unmixed 2D-cMOFs by showing a synergy effect of 158% and 170% improvement in adsorption energy on H2S and NH3, respectively. Finally, an electron charge density analysis revealed Co-HIB-HITP’s unique stacking mode and Co-metal density as contributing factors to its gas-selective synergy effect. The AB stacked layers and an intermediate metal density (5.25 %) significantly improved the electrostatic interactions with H2S and NH3 by inducing a change in the chemical environment of the gas binding sites. This work proposes the dual-ligand 2D-cMOF as the promising design strategy for the next-generation sensing material. | - |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | 밀도범함수 이론▼a흡착 에너지▼a전도성 2차원 금속 유기 골격체▼a혼합 리간드 2차원 전도성 금속 유기 골격체▼a화학 저항 센서 | - |
dc.subject | DFT▼aadsorption energy▼a2D-cMOF▼amixed ligand 2D-cMOF▼achemiresistive sensor | - |
dc.title | DFT study of synergistic gas sensing using electrically conductive mixed ligand 2D-MOF | - |
dc.title.alternative | 혼합 리간드 시스템을 이용한 전기 전도성 금속-유기 구조체의 가스 흡착 에너지 개발 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 325007 | - |
dc.description.department | 한국과학기술원 :생명화학공학과, | - |
dc.contributor.alternativeauthor | 강신영 | - |
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