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dc.contributor.authorCho, Haneol-
dc.contributor.authorSon, Hyunsu-
dc.contributor.authorKim, Donghun-
dc.contributor.authorLee, Minho-
dc.contributor.authorBoateng, Samuel-
dc.contributor.authorHan, HyukSu-
dc.contributor.authorKim, Kang Min-
dc.contributor.authorKim, Seungchul-
dc.contributor.authorChoi, Heechae-
dc.contributor.authorSong, Taeseup-
dc.contributor.authorLee, Kyu Hwan-
dc.date.accessioned2024-01-20T01:02:27Z-
dc.date.available2024-01-20T01:02:27Z-
dc.date.created2021-09-04-
dc.date.issued2017-07-20-
dc.identifier.issn1932-7447-
dc.identifier.urihttps://pubs.kist.re.kr/handle/201004/122514-
dc.description.abstractLi4Ti5O12 (LTO) has attracted tremendous attention as a stationary Li-ion battery anode material due to its excellent stability. However, the poor rate capability caused by the low electrical conductivity limits its practical use. Previously, Mg-doping in LTO has been used to improve the electrical conductivity and electrochemical properties, but the Mg-doped LTO system generally exhibits large anomalies in the electrical properties and capacities, which limits the reliable mass-production of engineered LTO. In this study, on the basis of first-principles calculations and related experiments, we systematically study the effects of charge-compensating point defects of the Mg-doped LTO on the electrical properties. A combination of first-principles calculations with thermodynamic modeling shows that high-temperature annealing under reducing conditions could effectively alter the Mg-doping site from a Ti4+ to Li+ site and increase the electrical conductivity significantly due to reduced electron effective mass and increased carrier concentration. Mg-doped LTO annealed under reducing condition exhibits a significantly improved rate compared capability with that of LTO annealed under air condition. The theoretical-analysis-associated experimental results provide more general design guidelines for the preparation of doped LTO with the promise of further improvements in performance.-
dc.languageEnglish-
dc.publisherAmerican Chemical Society-
dc.subjectDOPED LI4TI5O12-
dc.subjectELECTROCHEMICAL PERFORMANCE-
dc.subjectCOMPUTATIONAL PREDICTIONS-
dc.subjectLITHIUM BATTERIES-
dc.subjectDIFFUSION-
dc.subjectINSERTION-
dc.subjectDEFECTS-
dc.subjectSTORAGE-
dc.subjectCARBON-
dc.titleImpact of Mg-Doping Site Control in the Performance of Li4Ti5O12 Li-Ion Battery Anode: First-Principles Predictions and Experimental Verifications-
dc.typeArticle-
dc.identifier.doi10.1021/acs.jpcc.7b01475-
dc.description.journalClass1-
dc.identifier.bibliographicCitationThe Journal of Physical Chemistry C, v.121, no.28, pp.14994 - 15001-
dc.citation.titleThe Journal of Physical Chemistry C-
dc.citation.volume121-
dc.citation.number28-
dc.citation.startPage14994-
dc.citation.endPage15001-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.identifier.wosid000406355700002-
dc.identifier.scopusid2-s2.0-85025461154-
dc.relation.journalWebOfScienceCategoryChemistry, Physical-
dc.relation.journalWebOfScienceCategoryNanoscience & Nanotechnology-
dc.relation.journalWebOfScienceCategoryMaterials Science, Multidisciplinary-
dc.relation.journalResearchAreaChemistry-
dc.relation.journalResearchAreaScience & Technology - Other Topics-
dc.relation.journalResearchAreaMaterials Science-
dc.type.docTypeArticle-
dc.subject.keywordPlusDOPED LI4TI5O12-
dc.subject.keywordPlusELECTROCHEMICAL PERFORMANCE-
dc.subject.keywordPlusCOMPUTATIONAL PREDICTIONS-
dc.subject.keywordPlusLITHIUM BATTERIES-
dc.subject.keywordPlusDIFFUSION-
dc.subject.keywordPlusINSERTION-
dc.subject.keywordPlusDEFECTS-
dc.subject.keywordPlusSTORAGE-
dc.subject.keywordPlusCARBON-
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KIST Article > 2017
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