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

作　　者：杨利新 王大辉[1] 陈怀敬[1,2] 张晓东[1] 俞越山 许立 Yang Lixin;Wang Dahui;Chen Huaijing;Zhang Xiaodong;Yu Yueshan;Xu Li(State Key Laboratory of Advance Processing and Recycling of Nonferrous Metals,Lanzhou University of Technology,Lanzhou 730050,China;College of Science,Lanzhou University of Technology,Lanzhou 730050,China)

机构地区：[1]兰州理工大学省部共建有色金属先进加工与再利用国家重点实验室,甘肃兰州730050 [2]兰州理工大学理学院,甘肃兰州730050

出　　处：《稀有金属材料与工程》2020年第1期161-168,共8页Rare Metal Materials and Engineering

基　　金：国家自然科学基金(51864032);沈阳材料科学国家(联合)实验室-有色金属加工与再利用国家重点实验室联合基金(18LHZD002)。

摘　　要：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.

关 键 词：LiNixCoyMnzO2 基团贡献法 数学模型 △Hf 298θ △Gf.298θ 

分 类 号：O611[理学—无机化学]