journal6 ›› 2006, Vol. 27 ›› Issue (3): 97-105.

• Chemistry and chemical engineering • Previous Articles     Next Articles

Applications of Quantum Chemistry Principles in Research of Li-Ion Batteries


  1. (1.College of Chemistry and Chemical Engineering,Jishou University,Jishou,416000,Hunan China;2.College of Chemistry and Chemical Engineering,Central South University,Changsha,410083,China)
  • Online:2006-05-25 Published:2012-09-11

Abstract: The development of lithium ion batteries is strongly dependent on the properties of related materials used.It is urgent for material scientists to design a new materials theoretically in order to achieve the properties required for a given appilication and to interpret theoretically the phenomena taking place during the charge and discharge cycles such as capacity fading.In principle,it is possible with the devolopment of quantum chemistry and computing technology.In this paper,the recent applications of quantum chemistry principles in research of lithium ion batteries was reviewed.The prediction of the average voltage to intercalate lithium in various electrode materials,the mechnism of lithium intercalation and deintercalation,distortion of cathode materials used and calculations of many other physical and/or chemical properties are reviewed specially.

Key words: lithium ion batteries, quantum chemistry calculation, first principles

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