An experimental and first-principle investigation of the Ca-substitution effect on P3-type layered NaCoO

We experimentally and computationally investigated the Ca substitution effect on the electrochemical performance of P3-Na x CoO 2 . The cycle performance of Ca-substituted Na x Ca 0.04 CoO 2 was effectively improved due to its better crystallinity retention after charging. Our DFT calculations sugge...

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Bibliographic Details
Published inChemical communications (Cambridge, England) Vol. 56; no. 58; pp. 817 - 811
Main Authors Ishado, Yuji, Hasegawa, Hirona, Okada, Shigeto, Mizuhata, Minoru, Maki, Hideshi, Matsui, Masaki
Format Journal Article
LanguageEnglish
Published 21.07.2020
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Summary:We experimentally and computationally investigated the Ca substitution effect on the electrochemical performance of P3-Na x CoO 2 . The cycle performance of Ca-substituted Na x Ca 0.04 CoO 2 was effectively improved due to its better crystallinity retention after charging. Our DFT calculations suggested that the presence of Ca 2+ ions in Na sites kinetically mitigates phase transition. We synthesize Ca-substituted P3-type layered Na x CoO 2 . Our experimental and computational studies prove that the Ca-substitution suppresses irreversible phase transition and shows significant improvement in cycling performance.
Bibliography:10.1039/d0cc01675f
Electronic supplementary information (ESI) available. See DOI
ISSN:1359-7345
1364-548X
DOI:10.1039/d0cc01675f