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DC Field | Value | Language |
---|---|---|
dc.citation.number | 30 | - |
dc.citation.startPage | 2201497 | - |
dc.citation.title | ADVANCED ENERGY MATERIALS | - |
dc.citation.volume | 12 | - |
dc.contributor.author | Ha, Miran | - |
dc.contributor.author | Hajibabaei, Amir | - |
dc.contributor.author | Kim, Dong Yeon | - |
dc.contributor.author | Singh, Aditya Narayan | - |
dc.contributor.author | Yun, Jeonghun | - |
dc.contributor.author | Myung, Chang Woo | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2023-12-21T13:43:45Z | - |
dc.date.available | 2023-12-21T13:43:45Z | - |
dc.date.created | 2023-02-28 | - |
dc.date.issued | 2022-08 | - |
dc.description.abstract | The anion redox reaction in high-energy-density cathode materials such as Li-excess layered oxides suffers from voltage/capacity fadings due to irreversible structural instability. Here, exploiting density functional theory (DFT) as well as fast simulations using the universal potential/forces generated from the newly developed sparse Gaussian process regression (SGPR) machine learning (ML) method, the very complicated/complex structures, X-ray absorption near-edge-structure (XANES) spectra, redox phenomena, and Li diffusion of these battery materials depending on charging/discharging processes is investigated. It is found that voltage/capacity fadings are strongly suppressed in 4d-element-containing cathodes by Al-doping. The suppressed fadings are discussed in view of the structural and electronic changes depending on charged/discharged states which are reflected in their extended X-ray absorption fine structure and XANES spectra. According to crystal orbital Hamilton populations (COHP) and Bader charge analyses of Li1.22Ru0.61Ni0.11Al0.06O2 (Al-LRNO), the Al-doping helps in forming Ni-Al bonding and hence strengthens the bonding-orbital characteristics in Al-O bonds. This strengthened Al-O bonding hinders oxygen oxidation and thus enhances structural stability, diminishing safety concerns. The Al-doping driven suppression of capacity fading and voltage decay is expected to help in designing stable reversible layered cathode materials. | - |
dc.identifier.bibliographicCitation | ADVANCED ENERGY MATERIALS, v.12, no.30, pp.2201497 | - |
dc.identifier.doi | 10.1002/aenm.202201497 | - |
dc.identifier.issn | 1614-6832 | - |
dc.identifier.scopusid | 2-s2.0-85132583614 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/62041 | - |
dc.identifier.wosid | 000815598000001 | - |
dc.language | 영어 | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.title | Al-Doping Driven Suppression of Capacity and Voltage Fadings in 4d-Element Containing Li-Ion-Battery Cathode Materials: Machine Learning and Density Functional Theory | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter | - |
dc.relation.journalResearchArea | Chemistry; Energy & Fuels; Materials Science; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Al-doping | - |
dc.subject.keywordAuthor | capacity fading | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | high-capacity cathodes | - |
dc.subject.keywordAuthor | lithium-ion batteries | - |
dc.subject.keywordAuthor | machine learning | - |
dc.subject.keywordAuthor | voltage decay | - |
dc.subject.keywordPlus | CATION-DISORDERED OXIDES | - |
dc.subject.keywordPlus | REDOX CHEMISTRY | - |
dc.subject.keywordPlus | PHASE-STABILITY | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | LITHIUM | - |
dc.subject.keywordPlus | 1ST-PRINCIPLES | - |
dc.subject.keywordPlus | VISUALIZATION | - |
dc.subject.keywordPlus | CHALLENGES | - |
dc.subject.keywordPlus | ENERGETICS | - |
dc.subject.keywordPlus | SPECTRA | - |
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