Download file (1.83 MB)
Download as zip (1.62 MB)

Collection

Citation

Description:

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.

Rights:

• Creative Commons BY Attribution 4.0 International
  

  Creative Commons BY Attribution 4.0 International

Keyword: Mg-battery, Cathode, Spinel Surface, Surface reconstruction, First-principles calculations

Date published: 2022-12-17

Publisher: Elsevier

Journal:

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

Funding:

• 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)

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1016/j.apsusc.2022.156065

Related item:

Other identifier(s):

Contact agent:

Updated at: 2024-01-05 22:13:50 +0900

Published on MDR: 2023-02-01 12:34:31 +0900