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説明:

MgM2O4 (M = Mn, Fe, Co) spinels, which transform into rock-salt phases on Mg incorporation, are attractive cathode materials for future Mg battery applications. In this study, we investigated the energetics and reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surfaces using first-principles calculations. We found that the MgM2O4 spinels stabilized when the Mg atoms in the topmost layer occupied the rock-salt-like sites. With an increase in the number of Mg atoms, the rock saltphase preferentially grew on the spinel surface rather than in the bulk. These features agree well with the core–shell growth of the rock-salt phase observed by recent aberration-corrected scanning transmission electron microscopy measurements.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

  Creative Commons BY Attribution 4.0 International

キーワード: Mg-battery, Cathode, Spinel Surface, Surface reconstruction, First-principles calculations

刊行年月日: 2022-12-17

出版者: Elsevier

掲載誌:

• APPLIED SURFACE SCIENCE (ISSN: 18735584) vol. 613 p. 156065-156065

研究助成金:

• JST ALCA-SPRING Grant Nos. JPMJAL1301 (次世代蓄電池 Li金属界面でのSEI形成含む反応シミュレーション)

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1016/j.apsusc.2022.156065

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更新時刻: 2024-01-05 22:13:50 +0900

MDRでの公開時刻: 2023-02-01 12:34:31 +0900