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

Yuji Ishado; Hirona Hasegawa; Shigeto Okada; Minoru Mizuhata; Hideshi Maki; Masaki Matsui

doi:10.1039/D0CC01675F

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An experimental and first-principle investigation of the Ca-substitution effect on P3-type layered Na_xCoO₂†

Yuji Ishado,

‡^a Hirona Hasegawa,‡^b Shigeto Okada,^cd Minoru Mizuhata,

^be Hideshi Maki

^b and Masaki Matsui

*^bd

Author affiliations

* Corresponding authors

^a Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Kasuga-koen 6-1, Kasuga 816-8580, Japan

^b Department of Chemical Science and Engineering, Kobe University, Kobe, Japan
E-mail: matsui@godzilla.kobe-u.ac.jp

^c Institute for Materials Chemistry and Engineering, Kyushu University, Kasuga-koen, Kasuga 816-8580, Japan

^d Elements Strategy Initiative for Catalyst and Batteries (ESICB), Kyoto University, Japan

^e Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Kraków, Poland

Abstract

We experimentally and computationally investigated the Ca substitution effect on the electrochemical performance of P3-Na_xCoO₂. The cycle performance of Ca-substituted Na_xCa_0.04CoO₂ 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.

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Article information

DOI: https://doi.org/10.1039/D0CC01675F
Article type: Communication
Submitted: 04 Mar 2020
Accepted: 09 Jun 2020
First published: 09 Jun 2020

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Chem. Commun., 2020,56, 8107-8110

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An experimental and first-principle investigation of the Ca-substitution effect on P3-type layered Na_xCoO₂

Y. Ishado, H. Hasegawa, S. Okada, M. Mizuhata, H. Maki and M. Matsui, Chem. Commun., 2020, 56, 8107 DOI: 10.1039/D0CC01675F

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Chemical Communications