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DC Field | Value | Language |
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dc.citation.number | 3 | - |
dc.citation.startPage | 50 | - |
dc.citation.title | THEORETICAL CHEMISTRY ACCOUNTS | - |
dc.citation.volume | 135 | - |
dc.contributor.author | Lee, Ji Hye | - |
dc.contributor.author | Kang, Sung Gu | - |
dc.contributor.author | Kim, Il Tae | - |
dc.contributor.author | Kwon, Soonchul | - |
dc.contributor.author | Lee, Inwon | - |
dc.contributor.author | Lee, Seung Geol | - |
dc.date.accessioned | 2024-03-26T18:05:10Z | - |
dc.date.available | 2024-03-26T18:05:10Z | - |
dc.date.created | 2024-03-26 | - |
dc.date.issued | 2016-03 | - |
dc.description.abstract | We utilized density functional theory (DFT) study to understand the adsorption mechanism of lithium oxides (LixO2) onto N-doped graphene during oxygen reduction reaction (ORR) for lithium-air batteries. We systematically proposed two possible ORR pathways and examined various adsorption configurations in each system, including for the O-2 and Li ORR reactants and the LiO2 and Li2O2 ORR products. The doping of the N atom into graphene was calculated to enhance the adsorption of O-2, but to attenuate the adsorption of Li, because of the repulsion between the electron-rich N-doped graphene and the electron-donating Li atom, and the attraction of this N-doped graphene for electronegative O-2. Nevertheless, since the adsorption of Li onto N-doped graphene (-1.001 to -0.503 eV) was still stronger than the adsorption of O-2 (-0.280 to -0.215 eV), Li should bind N-doped graphene first. Moreover, N-doped graphene was calculated to bind LiO2 (-0.588 eV) more strongly than was pristine graphene (-0.450 eV). Additionally, the Li2O2 configuration that yielded the most stable adsorption on N-doped graphene was calculated to yield an adsorption energy of -0.642 eV, which is more favorable than that for pristine graphene (-0.630 eV). Overall, N-doped graphene was found to strengthen the adsorption of lithium oxides (LixO2) and increase charge transfer to substantial levels. | - |
dc.identifier.bibliographicCitation | THEORETICAL CHEMISTRY ACCOUNTS, v.135, no.3, pp.50 | - |
dc.identifier.doi | 10.1007/s00214-016-1805-0 | - |
dc.identifier.issn | 1432-881X | - |
dc.identifier.scopusid | 2-s2.0-84958773295 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/81862 | - |
dc.identifier.wosid | 000372634200001 | - |
dc.language | 영어 | - |
dc.publisher | SPRINGER | - |
dc.title | Adsorption mechanisms of lithium oxides (LixO2) on N-doped graphene: a density functional theory study with implications for lithium–air batteries | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Lithium-air batteries | - |
dc.subject.keywordAuthor | N-doped 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 | LI ADSORPTION | - |
dc.subject.keywordPlus | CATHODE CATALYSTS | - |
dc.subject.keywordPlus | OXYGEN REDUCTION | - |
dc.subject.keywordPlus | ANODE MATERIALS | - |
dc.subject.keywordPlus | HYBRID SYSTEM | - |
dc.subject.keywordPlus | CARBON | - |
dc.subject.keywordPlus | NITROGEN | - |
dc.subject.keywordPlus | 1ST-PRINCIPLES | - |
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