An experimental and first-principle investigation of the Ca-substitution effect on P3-type layered NaxCoO2

We experimentally and computationally investigated the Ca substitution effect on the electrochemical performance of P3-NaxCoO2. The cycle performance of Ca-substituted NaxCa0.04CoO2 was effectively improved due to its better crystallinity retention after charging. Our DFT calculations suggested that...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2020-07, Vol.56 (58), p.8107-8110
Main Authors: Ishado, Yuji, Hasegawa, Hirona, Okada, Shigeto, Mizuhata, Minoru, Maki, Hideshi, Matsui, Masaki
Format: Article
Language:English
Subjects:
Calcium ions
Electrochemical analysis
First principles
Phase transitions
Substitutes
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Summary:We experimentally and computationally investigated the Ca substitution effect on the electrochemical performance of P3-NaxCoO2. The cycle performance of Ca-substituted NaxCa0.04CoO2 was effectively improved due to its better crystallinity retention after charging. Our DFT calculations suggested that the presence of Ca2+ ions in Na sites kinetically mitigates phase transition.
ISSN:1359-7345
1364-548X
DOI:10.1039/d0cc01675f