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将富锂锰基正极材料Li2MnO3·LiMO2(M=Co,Ni)分为LiMO2和Li2MnO3两部分,基于密度泛函理论第一性原理方法对其分别进行了研究,分析和计算了LiMO2(M=Co,Ni)的结构和性能及Li2MnO3的脱锂过程。结果表明:在LiMO2(M=Co,Ni)和Li2MnO3中锂以离子形式存在,LiNiO2体系的导电性优于LiCoO2体系,Li2MnO3在脱锂过程中锂离子首先从锂层中脱出,之后从过渡金属层进一步脱锂,其中锂脱出造成的电荷变化主要由O的氧化来补偿。
Li2MnO3 · LiMO2 (M = Co, Ni) is classified as LiMO2 and Li2MnO3 based on the first-principles method of density functional theory (DFTEM), and LiMO2 (M = Co, Ni) structure and performance and Li2MnO3 delithiation process. The results show that lithium exists in ionic form in LiMO2 (M = Co, Ni) and Li2MnO3, and the conductivity of LiNiO2 system is better than that of LiCoO2 system. Li2MnO3 firstly descends from the lithium layer during delithiation, The layers are further delithiated, in which the charge change caused by lithium removal is mainly compensated by the oxidation of O.