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DC Field | Value | Language |
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dc.citation.startPage | 154187 | - |
dc.citation.title | APPLIED SURFACE SCIENCE | - |
dc.citation.volume | 601 | - |
dc.contributor.author | Gao, Zhixiao | - |
dc.contributor.author | Ma, Hao | - |
dc.contributor.author | Yuan, Saifei | - |
dc.contributor.author | Ren, Hao | - |
dc.contributor.author | Ge, Zhencui | - |
dc.contributor.author | Zhu, Houyu | - |
dc.contributor.author | Guo, Wenyue | - |
dc.contributor.author | Ding, Feng | - |
dc.contributor.author | Zhao, Wen | - |
dc.date.accessioned | 2023-12-21T13:21:19Z | - |
dc.date.available | 2023-12-21T13:21:19Z | - |
dc.date.created | 2022-11-07 | - |
dc.date.issued | 2022-11 | - |
dc.description.abstract | Two-dimensional (2D) conductive metal-organic frameworks (MOFs) were an emerging class of potential oxygen reduction reaction (ORR) electrocatalysts to replace platinum-containing electrode materials. Herein, by first -principles calculations, we systematically studied the structural stability, electronic properties and ORR catalytic activity of metal-hexahydroxybenzene nanosheets, M-3(C6O6), M = 3d and 4d transition metals. Based on formation energy, phonon spectrum and ab-initio molecular dynamics analyses, eight monolayer M3(C6O6) (M = Cr, Mn, Fe, Co, Cu, Zn, Ru and Rh) show superior thermodynamic, kinetic and thermal stabilities. Further ORR catalytic activity evaluation shown Cu-3(C6O6) and Rh-3(C6O6) had promising applications in catalyzing ORR 4e(-)pathway, with limiting potentials 0.76 and 0.80 V, respectively. The linear relationship between integrated crystal orbital Hamilton population (ICOHP) and delta G(OH* )explains the suitable adsorption energy of OH* on the catalyst, resulting in the excellent ORR activity of Cu3(C6O6) and Rh3(C6O6). Our study on M-3(C6O6) provides references for the research of other 2D MOFs as ORR catalysts. | - |
dc.identifier.bibliographicCitation | APPLIED SURFACE SCIENCE, v.601, pp.154187 | - |
dc.identifier.doi | 10.1016/j.apsusc.2022.154187 | - |
dc.identifier.issn | 0169-4332 | - |
dc.identifier.scopusid | 2-s2.0-85134676043 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/60009 | - |
dc.identifier.wosid | 000868431000004 | - |
dc.language | 영어 | - |
dc.publisher | ELSEVIER | - |
dc.title | Benzenehexol-based 2D MOF as high-performance electrocatalyst for oxygen reduction reaction | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter | - |
dc.relation.journalResearchArea | Chemistry; Materials Science; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | 2D conductive MOFs | - |
dc.subject.keywordAuthor | Structural stability | - |
dc.subject.keywordAuthor | Electronic properties | - |
dc.subject.keywordAuthor | Catalytic activity | - |
dc.subject.keywordAuthor | First-principles calculation | - |
dc.subject.keywordPlus | EVOLUTION | - |
dc.subject.keywordPlus | DYNAMICS | - |
dc.subject.keywordPlus | FE | - |
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