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http://dx.doi.org/10.1016/j.cap.2018.08.011

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)
Publication Information
Current Applied Physics / v.18, no.11, 2018 , pp. 1431-1435 More about this Journal
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
First-principles; SIBs; Capacity; Monolayered; $NaMnO_2$;
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