基于基团贡献法估算锂离子动力电池正极材料LiNi_xCo_yMn_zO₂的ΔH_f,298 ^θ和ΔG_f,298 ^θ

The ΔH_f,298 ^θ and ΔG_f,298 ^θ of cathode materials LiNi_0.6Co_0.2Mn_0.2O₂, LiNi_0.5Co_0.2Mn_0.3O₂, LiNi_0.8Co_0.1Mn_0.1O₂ and LiNi_1/3Co_1/3Mn_1/3O₂ for lithium ion power battery were estimated based on the group contribution method. The ΔH_f,298 ^θ and ΔG_f,298 ^θ of 56 solid inorganic compounds were first estimated by the group contribution method. The absolute values of the relative errors were within 4% compared with the literature values. Mathematical models for estimating ΔH_f,298 ^θ and ΔG_f,298 ^θ were constructed based on the group contribution method for estimating cathode material LiNi_xCo_yMn_zO₂ for lithium ion power battery. By combining the XPS experimental data analyses, the values of the ΔH_f,298 ^θ and ΔG_f,298 ^θ of ternary materials LiNi_0.6Co_0.2Mn_0.2O₂, LiNi_0.5Co_0.2Mn_0.3O₂, LiNi_0.8Co_0.1Mn_0.1O₂ and LiNi_1/3Co_1/3Mn_1/3O₂ are estimated to be -705.39 kJ•mol^-1, -703.90 kJ•mol^-1, -695.67 kJ•mol^-1, -705.17 kJ•mol^-1, and -647.98 kJ•mol^-1, -640.04 kJ•mol^-1, -631.10 kJ•mol^-1, -642.41 kJ•mol^-1, respectively.