Current Applied Physics

Korean Physical Society (한국물리학회)
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First-principles investigation of the monoclinic NaMnO2 cathode material for rechargeable Na-ion batteries

  • Zhang, Renhui (Research Center of Material and Chemical Engineering, School of Material and Chemical Engineering, Tongren University) ;
  • Lu, Zhibin (Lanzhou Institute of Chemical Physics) ;
  • Yang, Yingchang (Research Center of Material and Chemical Engineering, School of Material and Chemical Engineering, Tongren University) ;
  • Shi, Wei (Research Center of Material and Chemical Engineering, School of Material and Chemical Engineering, Tongren University)
  • Received : 2018.04.02
  • Accepted : 2018.08.17
  • Published : 2018.11.30
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Abstract

Using first-principles calculations, we successfully investigate the electrochemical performance of the monoclinic $NaMnO_2$ for the sodium ion batteries. $NaMnO_2$ possesses a voltage window of 3.54-2.52 V and theoretical reversible capacity of $136mAh\;g^{-1}$. Besides, we find that the metallicity of the monoclinic $NaMnO_2$ gradually increases during Na extraction. Moreover, the computational Na migration energy barrier in the monoclinic $NaMnO_2$ is 0.18 eV, ensuring ideal conductivity and reversible capacity. Although the Jahn-Teller distortion effects limit the enhancement of the reversible capacity of the monoclinic $NaMnO_2$, it is still a right cathode material for the sodium ion batteries. The computational results are well in consistent with the experimental investigations.

Keywords

Acknowledgement

Supported by : National Natural Science Foundation of China, Department of Education of Guizhou province, Guizhou Province Natural Science Fund

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