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Progress in Chemistry 2008, Vol. 20 Issue (11): 1827-1833 Previous Articles   Next Articles

Special Issue: 锂离子电池

• Review •

Progress on First Principle Calculations of Cathode in Li-Ion Batteries

gepin yin pengjian zuo   

  • Received: Revised: Online: Published:
  • Contact: gepin yin
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The breakthrough of electrode materials dominates the developments of Li-ion batteries. It is the key technology for lithium ion batteries to resolve the problems for the present electrode materials and predict the novel ones, which can be realized by the first principle calculations. This paper introduces the principle and applications of first principle calculations in the cathode materials for Li-ion batteries, including average lithium intercalation voltage, intercalation/extraction mechanism, structure stabilization and the prediction of novel cathode. Moreover, the significances and the limitations of first principle calculations are also discussed for the design of electrode materials in Li-ion batteries.
Key words: Li-ion batteries, First principle, Cathode material, Density functional theory

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