A combined computational/experimental study on LiNi1/3Co1/3Mn1/3O2 is presented. Both density functional theory and experiments are used to probe the active redox pairs and changes in electronic structure of LiNi1/3Co1/3Mn1/3O2 during intercalation or deintercalation of Li. The phase stability and voltage curve of this material are also shown in this paper. Both the experimental and computational data show that LiNi1/3Co1/3Mn1/3O2 material is a high-capacity stable electrode for advanced rechargeable lithium ion batteries.
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