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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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