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アイテム
Computational and Experimental Investigation of the Electrochemical Stability and Li-Ion Conduction Mechanism of LiZr2(PO4)3
http://hdl.handle.net/10228/0002001975
http://hdl.handle.net/10228/00020019755a4f7797-b36b-445d-ab48-f9319b881868
| 名前 / ファイル | ライセンス | アクション |
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10463704.pdf (6.6 MB)
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| Item type | 共通アイテムタイプ(1) | |||||||||||||||||||
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| 公開日 | 2025-09-12 | |||||||||||||||||||
| タイトル | ||||||||||||||||||||
| タイトル | Computational and Experimental Investigation of the Electrochemical Stability and Li-Ion Conduction Mechanism of LiZr2(PO4)3 | |||||||||||||||||||
| 言語 | en | |||||||||||||||||||
| 著者 |
野田, 祐輔
× 野田, 祐輔
WEKO
35623
× Nakano, Koki
× Takeda, Hayami
× Kotobuki, Masashi
× Lu, Li
× Nakayama, Masanobu
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| 著作権関連情報 | ||||||||||||||||||||
| 言語 | en | |||||||||||||||||||
| 権利情報 | Copyright (c) 2017 American Chemical Society | |||||||||||||||||||
| 抄録 | ||||||||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||||||||
| 内容記述 | Solid electrolytes possessing sufficient ionic conductivity and electrochemical stability are urgently needed for the fabrication of all-solid-state Li-ion batteries (LIBs). In this study, we focus on a solid-state oxide electrolyte LiZr2(PO4)3 (LZP), which has NASICON structure and electrochemically stable Zr4+ ions. Using density functional theory (DFT) to calculate the electrochemical window of LZP, we find that it is unstable against Li metal, in accordance with our experimental results. The Li-ion transport is investigated using first-principles molecular dynamics (FPMD) simulations. The calculated Li-ion conductivity at room temperature (5.0 × 10–6 S/cm) and the activation energy for Li-ion diffusion (0.43 eV) are in fair agreement with experimental results. The mechanism of Li-ion conduction in LZP is revealed by analyzing the Li-ion trajectories in the FPMD simulations. It is found that each Li ion migrates between 6b sites as it is pushed out or repelled by other Li ions around these 6b sites. Hence, the high Li-ion conductivity is attributed to a migration mechanism driven by Frenkel-like defect. | |||||||||||||||||||
| 言語 | en | |||||||||||||||||||
| 書誌情報 |
en : Chemistry of Materials 巻 29, 号 21, p. 8983-8991, 発行日 2017-10-18 |
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| 出版者 | American Chemical Society | |||||||||||||||||||
| 言語 | en | |||||||||||||||||||
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| 言語 | eng | |||||||||||||||||||
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| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||||||||||
| 資源タイプ | journal article | |||||||||||||||||||
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| 出版タイプ | AM | |||||||||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||||||||||||
| DOI | ||||||||||||||||||||
| 識別子タイプ | DOI | |||||||||||||||||||
| 関連識別子 | https://doi.org/10.1021/acs.chemmater.7b01703 | |||||||||||||||||||
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| 収録物識別子タイプ | PISSN | |||||||||||||||||||
| 収録物識別子 | 0897-4756 | |||||||||||||||||||
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| 収録物識別子タイプ | EISSN | |||||||||||||||||||
| 収録物識別子 | 1520-5002 | |||||||||||||||||||
| 研究者情報 | ||||||||||||||||||||
| URL | https://hyokadb02.jimu.kyutech.ac.jp/html/100001765_ja.html | |||||||||||||||||||
| 論文ID（連携） | ||||||||||||||||||||
| 値 | 10463704 | |||||||||||||||||||
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| 値 | 15092 | |||||||||||||||||||
