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Lee, Seung Geol
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dc.citation.endPage 202 -
dc.citation.startPage 193 -
dc.citation.title APPLIED SURFACE SCIENCE -
dc.citation.volume 351 -
dc.contributor.author Lee, Ji Hye -
dc.contributor.author Kang, Sung Gu -
dc.contributor.author Moon, Hye Sook -
dc.contributor.author Park, Hyun -
dc.contributor.author Kim, Ii Tae -
dc.contributor.author Lee, Seung Geol -
dc.date.accessioned 2024-03-26T15:35:10Z -
dc.date.available 2024-03-26T15:35:10Z -
dc.date.created 2024-03-26 -
dc.date.issued 2015-10 -
dc.description.abstract We computationally modeled the adsorptive behavior of O-2, Li, LiO2, and Li2O2 on graphene using density functional theory (DFT) in an effort to understand the mechanisms by which lithium oxides (LixO2) and oxygen reduction reaction (ORR) products adsorb onto graphene-based electrodes during lithiumair battery operation. O-2 weakly adsorbed onto graphene with a binding energy of -0.111 to -0.089 eV, whereas Li strongly adsorbed onto graphene with relatively large binding energy of -1.079 to -0.774 eV. The LiO2 formation energy (-2.453 eV) was much lower than the LiO2 adsorption energy (-0.450 eV) on graphene, indicating that after Li and O-2 had associated, LiO2 adsorbed onto the graphene surface. Among the various Li2O2 adsorption configurations, the parallel configurations in which Li2O2 was oriented along the graphene axis (-0.630 to -0.611 eV) were more favorable than the perpendicular configurations (-0.513 to -0.475 eV). Consequently, more charges were transferred from Li to graphene in a parallel orientation. (C) 2015 Elsevier B.V. All rights reserved. -
dc.identifier.bibliographicCitation APPLIED SURFACE SCIENCE, v.351, pp.193 - 202 -
dc.identifier.doi 10.1016/j.apsusc.2015.05.119 -
dc.identifier.issn 0169-4332 -
dc.identifier.scopusid 2-s2.0-84964645144 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/81851 -
dc.identifier.wosid 000359496600025 -
dc.language 영어 -
dc.publisher ELSEVIER -
dc.title Adsorption mechanisms of lithium oxides (LixO2) on a graphene-based electrode: A density functional theory approach -
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 Lithium air batteries -
dc.subject.keywordAuthor Graphene -
dc.subject.keywordAuthor Oxygen reduction reaction -
dc.subject.keywordAuthor Lithium oxides -
dc.subject.keywordAuthor Density functional theory -
dc.subject.keywordPlus GENERALIZED GRADIENT APPROXIMATION -
dc.subject.keywordPlus TOTAL-ENERGY CALCULATIONS -
dc.subject.keywordPlus DOPED CARBON NANOTUBES -
dc.subject.keywordPlus AIR BATTERIES -
dc.subject.keywordPlus LI ADSORPTION -
dc.subject.keywordPlus OXYGEN REDUCTION -
dc.subject.keywordPlus HYBRID SYSTEM -
dc.subject.keywordPlus THEORY DFT -
dc.subject.keywordPlus LI-O-2 -
dc.subject.keywordPlus 1ST-PRINCIPLES -

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