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9:45 AM - 10:00 AM JST(12:45 AM - 1:00 AM UTC)

[25a-12C-4]Elucidation of Stable Structures, Electronic Structures, and the Effects of Substitution Species in Mg Secondary Battery Positive Electrode Material Mg(Co, Mn, Ni, M)₂O₄ (M: Substituent) Using First-Principles Calculations.

〇Ryo Takeuchi¹, Chiaki Ishibashi¹, Naoto Kitamura¹, Yasushi Idemoto¹ (1.Tokyo Univ. of Science)

Keywords:

First-Principles Caluculations

As the next-generation secondary battery, Mg secondary batteries are expected to have low cost and high volumetric energy density. However, exploration of positive electrode materials is still necessary. Previously, the stable structure during charge and discharge of MgCo2-x-y-zNixMnyAlzO4 was sought, and the Mg diffusion mechanism during charge and discharge was elucidated. Therefore, stable structures of models incorporating substitution species M, including Cr, Cu, Ti, V, were primarily calculated. A comparison was made with materials studied thus far, revealing the effects of substitution species.

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[25a-12C-4]Elucidation of Stable Structures, Electronic Structures, and the Effects of Substitution Species in Mg Secondary Battery Positive Electrode Material Mg(Co, Mn, Ni, M)2O4 (M: Substituent) Using First-Principles Calculations.

Keywords:

[25a-12C-4]Elucidation of Stable Structures, Electronic Structures, and the Effects of Substitution Species in Mg Secondary Battery Positive Electrode Material Mg(Co, Mn, Ni, M)₂O₄ (M: Substituent) Using First-Principles Calculations.