DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kang, Shinyoung | ko |
dc.contributor.author | Jeon, Mingyu | ko |
dc.contributor.author | Kim, Jihan | ko |
dc.date.accessioned | 2023-10-17T02:01:19Z | - |
dc.date.available | 2023-10-17T02:01:19Z | - |
dc.date.created | 2023-10-16 | - |
dc.date.issued | 2023-08 | - |
dc.identifier.citation | ACS SENSORS, v.8, no.9, pp.3448 - 3457 | - |
dc.identifier.issn | 2379-3694 | - |
dc.identifier.uri | http://hdl.handle.net/10203/313403 | - |
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, synergistic gas adsorption capability, 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 displacements around 3.6-4.2 angstrom 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 toward toxic gases, NH3, H2S, NO, and NO2, were investigated, and Co-HIB-HITP revealed superiority over unmixed 2D-cMOFs in H2S and NH3y gas adsorption energies by showing 158 and 170% improvement, 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 | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework | - |
dc.type | Article | - |
dc.identifier.wosid | 001063441600001 | - |
dc.identifier.scopusid | 2-s2.0-85170107658 | - |
dc.type.rims | ART | - |
dc.citation.volume | 8 | - |
dc.citation.issue | 9 | - |
dc.citation.beginningpage | 3448 | - |
dc.citation.endingpage | 3457 | - |
dc.citation.publicationname | ACS SENSORS | - |
dc.identifier.doi | 10.1021/acssensors.3c00965 | - |
dc.contributor.localauthor | Kim, Jihan | - |
dc.contributor.nonIdAuthor | Kang, Shinyoung | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | DFT | - |
dc.subject.keywordAuthor | Potential Energy Surface | - |
dc.subject.keywordAuthor | 2D-cMOF | - |
dc.subject.keywordAuthor | mixed ligand 2D-cMOF | - |
dc.subject.keywordAuthor | chemiresistive sensor | - |
dc.subject.keywordPlus | NO2 | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | ORDER | - |
dc.subject.keywordPlus | NH3 | - |
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