TY - JOUR
T1 - First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
AU - Kaneko, Tomoaki
AU - Fujihara, Yui
AU - Kobayashi, Hiroaki
AU - Sodeyama, Keitaro
N1 - Funding Information:
The authors would like to thank Yoshitaka Tateyama and Masanobu Nakayama for the fruitful discussions. The calculations were carried out on the Numerical Materials Simulator at NIMS and the ITO supercomputer at Research Institute for Information Technology, Kyushu University. This research was partially supported by JST, Japan ALCA-SPRING Grant Nos. JPMJAL1301 , Japan.
Funding Information:
The authors would like to thank Yoshitaka Tateyama and Masanobu Nakayama for the fruitful discussions. The calculations were carried out on the Numerical Materials Simulator at NIMS and the ITO supercomputer at Research Institute for Information Technology, Kyushu University. This research was partially supported by JST, Japan ALCA-SPRING Grant Nos. JPMJAL1301, Japan.
Publisher Copyright:
© 2022 The Author(s)
PY - 2023/3/15
Y1 - 2023/3/15
N2 - 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.
AB - 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.
KW - Cathode
KW - First-principles calculations
KW - Mg-battery
KW - Spinel surface
KW - Surface reconstruction
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U2 - 10.1016/j.apsusc.2022.156065
DO - 10.1016/j.apsusc.2022.156065
M3 - Article
AN - SCOPUS:85144500760
SN - 0169-4332
VL - 613
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 156065
ER -