Download file (2.89MB)
Download as zip (1.8MB)

コレクション

引用

説明:

The transition between MgM2O4 (M = Mn, Fe, Co) spinels (SPs) and MgMO2 rock salts (RS) has attracted considerable interest for cathode reactions in future magnesium battery applications. To
improve the cycling performance, one should suppress the consumption of solvent molecules. In this study, we investigated ether solvent decomposition on MgM2O4 SP and MgMO2 rock-salt surfaces using first-principles calculations. We found that the C–H bond dissociation of ether molecules on the SP surface was exothermic, while the C–H bond dissociation on RS and C–O bond dissociation on both SP and RS surfaces were endothermic, irrespective of the transition metal element. The products of C–H dissociation reactions at the SP surfaces have occupied states originating from SP surfaces inside the bandgap. As the SP surface is destabilized by C–H dissociation, the electrons at this level can be extracted as an oxidative current.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: First-principles Calculations, Mg-battery, Solvent Decomposition, Mg-spinel

刊行年月日: 2024-02-15

出版者: The Electrochemical Society of Japan

掲載誌:

• Electrochemistry (ISSN: 13443542) vol. 92 issue. 2 23-00087

研究助成金:

• Japan Science and Technology Agency JPMJAL1301

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.5796/electrochemistry.23-00087

関連資料:

その他の識別子:

連絡先:

更新時刻: 2025-10-21 16:06:34 +0900

MDRでの公開時刻: 2025-10-21 15:43:37 +0900