Abstract: LiNi1/3Co1/3Mn1/3O2 as a promising cathode material was synthesized via co-precipitation and spray drying methods.The comparison between the prepared LiNi1/3Co1/3Mn1/3O2 and the three anticipated structure models (stacking, random and superlattice) were studied by the first-principle calculation.The experimental results show that both synthesized materials have good layer structure.The material synthesized via co-precipitation has a more obvious layer structure.As for the material prepared by spray drying method, the stoichiometric ratio among the transition metal element is closer to LiNi1/3Co1/3Mn1/3O2.Calculated results indicate that the random structure model has the lowest energy,which is most consistent with the experimental results.
赵小康,王海东,万巍,郭慧. 三元正极材料LiNi1/3Co1/3Mn1/3O2的结构及第一性原理计算*[J]. 材料导报编辑部, 2017, 31(10): 127-131.
ZHAO Xiaokang, WANG Haidong, WAN Wei, GUO Hui. First-principles Study on Structure of Ternary Cathode Material LiNi1/3Co1/3Mn1/3O2. Materials Reports, 2017, 31(10): 127-131.
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2017, Vol. 31 
