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Origin of unusual spinel-to-layered phase transformation by crystal water
DC Field | Value | Language |
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dc.contributor.author | Yang, Eunjeong | - |
dc.contributor.author | Kim, Heejin | - |
dc.contributor.author | Kim, Sangryun | - |
dc.contributor.author | Kim, In | - |
dc.contributor.author | Kim, Jaehoon | - |
dc.contributor.author | Ji, Hyunjun | - |
dc.contributor.author | Choi, Jang Wook | - |
dc.contributor.author | Jung, Yousung | - |
dc.date.accessioned | 2020-03-16T11:09:55Z | - |
dc.date.available | 2020-03-16T11:09:55Z | - |
dc.date.created | 2018-06-29 | - |
dc.date.issued | 2018-01 | - |
dc.identifier.citation | Chemical Science, Vol.9 No.2, pp.433-438 | - |
dc.identifier.issn | 2041-6520 | - |
dc.identifier.other | 38422 | - |
dc.identifier.uri | https://hdl.handle.net/10371/164683 | - |
dc.description.abstract | It is well known that many layered transition metal oxides can transform into a spinel structure upon repeated battery cycling, but a phase transition in the opposite direction is rare. Recently, the transformation from spinel Mn3O4 to layered MnO2 was observed during the operation of a Mg battery in aqueous conditions, resulting in high performance Mg batteries. We hereby use ab initio calculations to unveil the mechanism by which crystal water plays a critical role in this unique transformation. Once inserted into the spinel form, a water molecule donates an electron, offering a key structural and thermodynamic driving force to initiate the transformation process. These crystal water molecules then get favorably clustered into a planar form in the layered structure and act as a stabilizing agent for birnessite. Kinetically, the inserted crystal water dramatically promotes the necessary rearrangement of Mn during the transition by lowering the activation barrier by >2 eV. The present structural, thermodynamic and kinetic understanding of the crystal water-driven phase transition provides novel insights to further the design of related low dimensional hydrated materials for multi-valent cathodes. | - |
dc.language | 영어 | - |
dc.publisher | Royal Society of Chemistry | - |
dc.title | Origin of unusual spinel-to-layered phase transformation by crystal water | - |
dc.type | Article | - |
dc.contributor.AlternativeAuthor | 최장욱 | - |
dc.identifier.doi | 10.1039/c7sc04114d | - |
dc.citation.journaltitle | Chemical Science | - |
dc.identifier.wosid | 000419350700020 | - |
dc.identifier.scopusid | 2-s2.0-85040114144 | - |
dc.citation.endpage | 438 | - |
dc.citation.number | 2 | - |
dc.citation.startpage | 433 | - |
dc.citation.volume | 9 | - |
dc.identifier.sci | 000419350700020 | - |
dc.description.isOpenAccess | Y | - |
dc.contributor.affiliatedAuthor | Choi, Jang Wook | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.subject.keywordPlus | RECHARGEABLE LITHIUM BATTERIES | - |
dc.subject.keywordPlus | BIRNESSITE MANGANESE-DIOXIDE | - |
dc.subject.keywordPlus | ION BATTERIES | - |
dc.subject.keywordPlus | INTERCALATION | - |
dc.subject.keywordPlus | TRANSITION | - |
dc.subject.keywordPlus | ELECTRODE | - |
dc.subject.keywordPlus | LIMNO2 | - |
dc.subject.keywordPlus | OXIDE | - |
dc.subject.keywordPlus | DIFFRACTION | - |
dc.subject.keywordPlus | MECHANISMS | - |
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