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First-principles investigation on structural and electrochemical properties of NaCoO2 for rechargeable Na-ion batteries

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Abstract

Na x CoO2 is a commonly used cathode material for sodium ion batteries because of its easy synthesis, high reversible capacity and good cyclability. The structural and electrochemical properties of Na x CoO2 during sodium ion insertion/extraction process are studied based on first principles calculations. The calculation results of crystal structure parameters and average intercalation voltage are in good agreement with experiment data. Through calculation of the geometric structure and charge transfer in charging and discharging processes of Na x CoO2, it is found that the oxygen atom surrounding Co of the CoO6 octahedral screens the coulomb potential produced by sodium vacancy in Na x CoO2, and the charge is removed from the entire Co-O layer instead of the Co atom adjacent to sodium vacancy when sodium ions are extracted from the NaCoO2 lattice. Thus, during the insertion/extraction of sodium ion from NaCoO2, the CoO6 octahedral structure undergoes small lattice distortion, which makes the local structure quite stable and is beneficial to the cycling stability of the material for the application of sodium ion batteries.

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Authors and Affiliations

  1. Key Laboratory of Environmentally Friendly Chemistry and Applications of Minister of Education, School of Chemistry, Xiangtan University, Xiangtan, 411105, China

    Jing-cang Su  (粟劲苍), Guang Zhou  (周广), Yong Pei  (裴勇) & Xian-you Wang  (王先友)

  2. School of Materials Science and Engineering, Central South University, Changsha, 410083, China

    Guang Zhou  (周广)

  3. Faculty of Materials, Optoelectronics and Physics, Key Laboratory of Low Dimensional Materials & Application Technology of Ministry of Education, Xiangtan University, Xiangtan, 411105, China

    Zhen-hua Yang  (杨振华)

Authors
  1. Jing-cang Su  (粟劲苍)
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  2. Guang Zhou  (周广)
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  3. Yong Pei  (裴勇)
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  4. Zhen-hua Yang  (杨振华)
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  5. Xian-you Wang  (王先友)
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Corresponding author

Correspondence to Xian-you Wang  (王先友).

Additional information

Foundation item: Project(51472211) supported by the National Natural Science Foundation of China; Project(2012CK1006) supported by Scientific and Technical Achievement Transformation Fund of Hunan Province, China

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Su, Jc., Zhou, G., Pei, Y. et al. First-principles investigation on structural and electrochemical properties of NaCoO2 for rechargeable Na-ion batteries. J. Cent. South Univ. 22, 2036–2042 (2015). https://doi.org/10.1007/s11771-015-2726-0

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  • DOI: https://doi.org/10.1007/s11771-015-2726-0

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