[18p-C43-1~17] 1.4 Energy conversion, storage, resources and environment

3:00 PM - 3:15 PM JST(6:00 AM - 6:15 AM UTC)

[18p-C43-8] Investigation of stable structure and the effects of substituted atoms in Mg_1+xV_2-x-yMn_yO₄ after discharge as cathode materials for Mg secondary battery using first-principles calculation

〇Ryushi Imi¹, Chiaki Ishibashi¹, Kitamura Naoto¹, Yasushi Idemoto¹ (1.Tokyo Univ. of Sci)

Keywords:

Mg secondary batteries,Ab initio calculations,Charging and discharging process

For the Mg secondary battery cathode material Mg1+xV2-x-yMnyO4, which had very good charge-discharge capacity and cycle characteristics, we used first-principles calculations to create models of structures with different amounts of Mg and Mn and determine their stable structures. For these models, models after discharge are created and the effects of Mg and Mn on the charge-discharge process are investigated. Through this study, we will elucidate the mechanism of Mg1+xV2-x-yMnyO4, a Mg secondary battery cathode material with high battery characteristics.