Estimation of Thermodynamic Properties of Li_(1+x)M_(1-x)O_2 Cathode Material for Lithium-Ion Battery (Lithium-Rich) Based on the Group Contribution Method
Estimation of Thermodynamic Properties of Li_(1+x)M_(1-x)O_2 Cathode Material for Lithium-Ion Battery (Lithium-Rich) Based on the Group Contribution Method
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基于基团贡献法估算锂离子电池（富锂）Li_(1x)M_(1-x)O_2正极材料的热力学性能
DOI：
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发表时间：
2022
期刊：
影响因子：
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通讯作者：
Liu Zhenning
中科院分区：
文献类型：
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作者：
Wang Dahui;Gan Xianhao;Chen Huaijing;Yang Lixin;Hu Pingping;Liu Zhenning
由于缺乏Li_(1+x)M_(1-x)O_2材料的热力学数据，根据基团贡献法的原理对LiAlO_2进行了分解。根据热力学原理，提出了LiAlO_2的ΔG_(f,298)~θ、ΔH_(f,298)~θ和C_p的数学模型。采用基团贡献法对56种固体无机化合物的ΔG_(f,298)~θ、Δ H_(f,298)~θ和54种固体无机化合物的C_（p,298）进行了估算，验证了模型的可靠性和适用性。采用基团贡献法对固体无机化合物的数学模型进行了估计。结果表明，通过拟合类群参数选取的实验数据准确可靠，类群划分方法合理。在此基础上，建立了三种Li_(1+x)M_(1-x)O_2材料的ΔG_(f,298)~θ、ΔH_(f,298)~θ和C_p的数学模型。对63种常见的Li_(1+x)M_(1-x)O_2材料的ΔG_(f,298)~θ、ΔH_(f,298)~θ和C_（p,298）进行了估计。
Given the lack of thermodynamic data on Li_(1+x)M_(1-x)O_2 materials,LiAlO_2 was split in accordance with the principle of the group contribution method.Mathematical models for estimating the ΔG_(f,298)~θ,ΔH_(f,298)~θ,and C_p of LiAlO_2 were proposed on the basis of thermodynamic principles.The group contribution method was used to estimate the ΔG_(f,298)~θ,and Δ H_(f,298)~θ of 56 solid inorganic compounds and the C_(p,298) of 54 solid inorganic compounds to test the reliability and applicability of the model.The group contribution method was used to estimate the mathematical model of solid inorganic compounds.Results show that the experimental data selected by fitting group parameters are accurate and reliable,and the group division method is appropriate.Mathematical models for estimating the ΔG_(f,298)~θ,ΔH_(f,298)~θ,and C_p of three types of Li_(1+x)M_(1-x)O_2 materials were constructed on the basis of the satisfactory results.The ΔG_(f,298)~θ,ΔH_(f,298)~θ,and C_(p,298) of the 63 common Li_(1+x)M_(1-x)O_2 materials were also estimated.