First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface

Tomoaki Kaneko, Yui Fujihara, Hiroaki Kobayashi, Keitaro Sodeyama

研究成果: Article査読


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 salt phase 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.

ジャーナルApplied Surface Science
出版ステータスPublished - 2023 3月 15

ASJC Scopus subject areas

  • 化学 (全般)
  • 凝縮系物理学
  • 物理学および天文学(全般)
  • 表面および界面
  • 表面、皮膜および薄膜


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