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Insights into the stability of magnesium borate salts for rechargeable magnesium batteries from AIMD simulations.
Zhang, Shuxin; Cheng, Mingxiang; Zhang, Peng; Wang, Yaru; Zhang, Duo; Yang, Yang; Wang, Jiulin; NuLi, Yanna.
Afiliación
  • Zhang S; School of Chemistry and Chemical Engineering, Shanghai Electrochemical Energy Devices Research Center, Shanghai Jiao Tong University, Shanghai 200240, P. R. China. nlyn@sjtu.edu.cn.
  • Cheng M; School of Chemistry and Chemical Engineering, Shanghai Electrochemical Energy Devices Research Center, Shanghai Jiao Tong University, Shanghai 200240, P. R. China. nlyn@sjtu.edu.cn.
  • Zhang P; School of Chemistry and Chemical Engineering, Shanghai Electrochemical Energy Devices Research Center, Shanghai Jiao Tong University, Shanghai 200240, P. R. China. nlyn@sjtu.edu.cn.
  • Wang Y; School of Chemistry and Chemical Engineering, Shanghai Electrochemical Energy Devices Research Center, Shanghai Jiao Tong University, Shanghai 200240, P. R. China. nlyn@sjtu.edu.cn.
  • Zhang D; School of Chemistry and Chemical Engineering, Shanghai Electrochemical Energy Devices Research Center, Shanghai Jiao Tong University, Shanghai 200240, P. R. China. nlyn@sjtu.edu.cn.
  • Yang Y; School of Chemistry and Chemical Engineering, Shanghai Electrochemical Energy Devices Research Center, Shanghai Jiao Tong University, Shanghai 200240, P. R. China. nlyn@sjtu.edu.cn.
  • Wang J; School of Chemistry and Chemical Engineering, Shanghai Electrochemical Energy Devices Research Center, Shanghai Jiao Tong University, Shanghai 200240, P. R. China. nlyn@sjtu.edu.cn.
  • NuLi Y; School of Chemistry and Chemical Engineering, Shanghai Electrochemical Energy Devices Research Center, Shanghai Jiao Tong University, Shanghai 200240, P. R. China. nlyn@sjtu.edu.cn.
Chem Commun (Camb) ; 58(85): 11969-11972, 2022 Oct 25.
Article en En | MEDLINE | ID: mdl-36205536
We present AIMD simulations for the stability of boron-center salts, Mg[B(Ohfip)4]2 and Mg[B(Otfe)4]2, compared to Mg(TFSI)2, and provide a visible reaction process at the atomic level. -CF3 groups have a positive effect on the electrochemical performance, and C atoms do not easily fall off from the anion groups to form a SEI in Mg[B(Ohfip)4]2, which will help to find high-performance magnesium electrolytes.
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Texto completo: 1 Base de datos: MEDLINE Idioma: En Revista: Chem Commun (Camb) Asunto de la revista: QUIMICA Año: 2022 Tipo del documento: Article
Texto completo
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XML
PubMed Links
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Texto completo: 1 Base de datos: MEDLINE Idioma: En Revista: Chem Commun (Camb) Asunto de la revista: QUIMICA Año: 2022 Tipo del documento: Article