There are no files associated with this item.
Full metadata record
DC Field | Value | Language |
---|---|---|
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 | - |
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Tel : 052-217-1404 / Email : scholarworks@unist.ac.kr
Copyright (c) 2023 by UNIST LIBRARY. All rights reserved.
ScholarWorks@UNIST was established as an OAK Project for the National Library of Korea.