| LiNi0.5Co0.5O2体系的结构稳定化作用和独立充放电机理 |
| Structural Stabilization Effect and Independent Charge-discharge Mechanism for LiNi0.5Co0.5O2 System |
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| 摘要: 为了解释锂离子二次电池正极材料LiNi0.5Co0.5O2具有的优良充放电循环性能和高比容量特征，采用基于密度泛函理论(DFT)的第一性原理计算方法对LiNi0.5Co0.5O2和LiNiO2的相关特性进行了研究。结果表明LiNi0.5Co0.5O2的结构稳定性优于LiNiO2的原因在于充放电过程中体系中Ni、Co离子交替存在的价电子构型t2g6eg0。依据LiNi0.5Co0.5O2体系中Ni离子和Co离子相互独立的电极反应提出了适用于LiNixCo1-xO2(0≤x≤1)体系的独立充放电机理(0.2C、3.0～4.2 V vs Li+/Li)，并得到实验的证实。 |
| 关键词: 正极材料 LiNi0.5Co0.5O2 密度泛函理论 独立充放电机理 |
| 基金项目: |
| Abstract: The property of LiNi0.5Co0.5O2 is studied by using the first principle calculation method based on density functional theory (DFT) in order to explain the favorable specific charge-discharge capacity and charge-discharge cyclic performance of the Li-ion secondary battery cathode LiNi0.5Co0.5O2. The study reveals that the structural stabilization of LiNi0.5Co0.5O2 over LiNiO2 during the charge-discharge cycles lies in the alternate existence of valence configurations t2g6eg0 of Ni ions and Co ions. Furthermore, independent charge-discharge mechanism (0.2C, 3.0～4.2 V vs Li+/Li) for the LiNixCo1-xO2 (0≤x≤1) system is proposed based on the independent electrode reaction of Ni ions and Co ions within the LiNi0.5Co0.5O2 system and verified with the experimental data. |
| Keywords: cathode LiNi0.5Co0.5O2 density functional theory independent charge-discharge mechanism |
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| 顾大明,张鼎,付宏刚.LiNi0.5Co0.5O2体系的结构稳定化作用和独立充放电机理[J].无机化学学报,2007,23(5):765-770. |
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