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

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• 作者：Jing-cang Su ; Guang Zhou ; Yong Pei …
• 关键词：sodium ion batteries ; first principles calculation ; cathode material ; electronic structure
• 刊名：Journal of Central South University of Technology
• 出版年：2015
• 出版时间：June 2015
• 年：2015
• 卷：22
• 期：6
• 页码：2036-2042
• 全文大小：1,601 KB
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• 作者单位：Jing-cang Su (1)
  Guang Zhou (1) (2)
  Yong Pei (1)
  Zhen-hua Yang (3)
  Xian-you Wang (1)
  
  1. Key Laboratory of Environmentally Friendly Chemistry and Applications of Minister of Education, School of Chemistry, Xiangtan University, Xiangtan, 411105, China
  2. School of Materials Science and Engineering, Central South University, Changsha, 410083, China
  3. Faculty of Materials, Optoelectronics and Physics, Key Laboratory of Low Dimensional Materials & Application Technology of Ministry of Education, Xiangtan University, Xiangtan, 411105, China
  
• 刊物类别：Engineering
• 刊物主题：Engineering, general
  Metallic Materials
  Chinese Library of Science
  
• 出版者：Central South University, co-published with Springer
• ISSN：2227-5223

文摘

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.