基于基团贡献法估算锂离子动力电池正极材料LiNixCoyMnzO2的ΔHf,298θ和ΔGf,298θ

Estimation ofΔHf,298θandΔGf,298θof LiNixCoyMnzO2 Cathode Material for Lithium Ion Power Battery Based on the Group Contribution Method

基于基团贡献法对裡离子动力电池正极材料LiNi0.6Co0.2Mn0.2O2、LiNi0.5Co0.2Mn0.3O2、LiNi0.8Co0.1Mn0.1O2和LiNi1/3Co1/3Mn1/3O2的△Hf,298θ和△Gf,298θ进行估算。首先采用基团贡献法对56种固体无机化合物的△Hf,298θ和△Gf,298θ进行估算,估算值与文献值相比,相对误差绝对值都在4%之内。基于基团贡献法首次构建了估算锂离子动力电池正极材料LiNixCOyMnzO2的△Hf,298θ和△Gf,298θ的数学模型,结合XPS实验数据分析结果,对LiNi0.6Co0.2Mn0.2O2、LiNi0.5Co0.2Mn0.3O2、LiNi0.8Co0.1Mn0.1O2和LiNi1/3Co1/3Mn1/3O2正极材料的Hθf,298和ΔGθf,298进行估算,对应正极材料的△Hf,298θ和△Gf,298θ估算值分别为-705.39,-703.90,-695.67,-705.17 kJ·mol^-1和-647.98,-640.04,-631.10,-642.41 kJ·mol^-1。

The△Hθf,298 and△Gθf,298 of cathode materials LiNi0.6Co0.2Mn0.2O2,LiNi0.5Co0.2Mn0.3O2,LiNi0.8Co0.1Mn0.1O2 and LiNi1/3Co1/3Mn1/3O2 for lithium ion power battery were estimated based on the group contribution method.The and△Gf,298θof 56 solid inorganic compounds were first estimated by the group contribution method.The absolute values of the relative errors were within4%compared with the literature values.Mathematical models for estimating△Hf,298θand△Gf,298θwere constructed based on the group contribution method for estimating cathode material LiNixCoyMnzO2 for lithium ion power battery.By combining the XPS experimental data analyses,the values of the△Hf,298θand△Gf,298θof ternary materials LiNi0.6Co0.2Mn0.2O2,LiNi0.5Co0.2Mn0.3O2,LiNi0.8Co0.1Mn0.1O2 and LiNi1/3Co1/3Mn1/3O2 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.