【摘要】 以共沉淀法、喷雾干燥法制备了三元正极材料LiNi_1/3Co_1/3Mn_1/3O₂,应用基于密度泛函理论的第一性原理计算方法,与实验制备的LiNi_1/3Co_1/3Mn_1/3O₂进行对比,对3种不同的预想结构模型（堆叠结构、随机排列结构、超晶格结构）进行研究。实验结果表明,两种方法制备的三元材料都具有良好的层状结构,其中共沉淀法制备的层状结构更加明显,而喷雾干燥法制备的材料中过渡金属元素比更接近LiNi_1/3Co_1/3Mn_1/3O₂的化学计量比。计算结果表明,随机排列的结构模型能量最低、最稳定,与实验制备的三元正极材料结构最为相似。更多还原

【Abstract】 LiNi_1/3Co_1/3Mn_1/3O₂ as a promising cathode material was synthesized via co-precipitation and spray drying methods.The comparison between the prepared LiNi_1/3Co_1/3Mn_1/3O₂ 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 LiNi_1/3Co_1/3Mn_1/3O₂.Calculated results indicate that the random structure model has the lowest energy,which is most consistent with the experimental results.更多还原