Journal of Inorganic Materials ›› 2021, Vol. 36 ›› Issue (6): 623-628.DOI: 10.15541/jim20200534

Special Issue: 能源材料论文精选(2021) 【虚拟专辑】计算材料

• RESEARCH ARTICLE • Previous Articles     Next Articles

Electrochemical Activity of Positive Electrode Material of P2-Nax[Mg0.33Mn0.67]O2 Sodium Ion Battery

ZHANG Xiaojun1(), LI Jiale1,2, QIU Wujie2,3, YANG Miaosen1, LIU Jianjun2,3,4()   

  1. 1. Jilin Province Sci-Tech Center for Clean Conversion and High-valued Utilization of Biomass, Northeast Electric Power University, Jilin 132012, China
    2. State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China
    3. Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China
    4. School of Chemistry and Materials Science, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, Hangzhou 310024, China
  • Received:2020-09-14 Revised:2020-11-13 Published:2021-06-20 Online:2020-12-01
  • Contact: LIU Jianjun, professor. E-mail: jliu@mail.sic.ac.cn
  • About author:ZHANG Xiaojun(1974-), female, senior experimentalist. E-mail: zhangxjun1123@126.com
  • Supported by:
    National Natural Science Foundation of China(21973107);National Natural Science Foundation of China(51702345);Project of the Education Department of Jinlin Province(JJKH20190693KJ)

Abstract:

With the advantages of low cost and wide distribution of raw materials, sodium-ion batteries are considered to be the best alternative materials for lithium-ion battery cathode materials. In the P2-phase NaMnO2 with layered structure, binary solid solution of the transition metal layer can effectively improve the electrochemical performance of the electrode material. In this study, the structural model of Nax[Mg0.33Mn0.67]O2 with Mg ion solid solution was constructed by using the Coulombic model. The first-principles calculations revealed that discharge voltage of Nax[Mg0.33Mn0.67]O2 reached 3.0 V at a sodium ion content of less than 0.67. Electronic density of states and charge population analysis showed that the solid solution of Mg motivated the anionic electrochemical activity of lattice oxygen in the P2-phase Nax[Mg0.33Mn0.67]O2, which transformed the electrochemical reaction mechanism of the system from cationic and anionic synergic redox reaction to reversible anionic redox reaction. This transformation provides a novel method for the design of electrode materials for Na ion batteries, as well as a new approach for the optimization and exploration of other ion batteries.

Key words: sodium ion battery, electrochemical activity, first principle, alkali metal doping

CLC Number: