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

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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)。


Estimation of ΔHθf,298 and ΔGθf,298 of LiNixCoyMnzO2cathode material for lithium ion power batterybased on the group contribution method
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State Key Laboratory of Advance Processing and Recycling of Nonferrous Metals,Lanzhou University of Technology

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    摘要:

    采用基团贡献法首先对56种固体无机化合物的ΔHθf,298和ΔGθf,298进行了估算,估算获得的ΔHθf,298和ΔGθf,298与文献报道值相比,相对误差绝对值都在4%之内。本论文基于基团贡献法构建了估算锂离子动力电池正极材料LiNixCoyMnzO2的ΔHθf,298和ΔGθf,298的数学模型,并对LiNi0.6Co0.2Mn0.2O2、LiNi0.5Co0.2Mn0.3O2、LiNi0.8Co0.1Mn0.1O2和LiNi1/3Co1/3Mn1/3O2正极材料的ΔHθf,298和ΔGθf,298进行估算,对应正极材料的ΔHθf,298估算值分别为-705.39kJ.mol-1、-703.90kJ.mol-1、-695.67kJ.mol-1和-705.17kJ.mol-1;对应正极材料的ΔGθf,298估算值分别为-647.98kJ.mol-1、-640.04kJ.mol-1、-631.10kJ.mol-1和-642.41kJ.mol-1

    Abstract:

    The ΔHθf,298 and ΔGθf,298of 56 solid inorganic compounds were first estimated by the group contribution method. The estimated ΔHθf,298 and ΔGθf,298 were compared with the literature values, and the absolute value of the relative error is within 4%. Based on the group contribution method, a mathematical model for estimating LiNixCoyMnzO2 cathode materials ΔHθf,298 and ΔGθf,298 was constructed, and LiNi0.6Co0.2Mn0.2O2, LiNi0.5Co0.2Mn0.3O2, LiNi0.8Co0.1Mn0.1O2 and LiNi1/3Co1/3Mn1/3O2 were constructed, ΔHθf,298 are -705.39kJ.mol-1, -703.90kJ.mol-1, -695.67kJ.mol-1 and -705.17kJ.mol-1; ΔGθf,298are -647.98kJ.mol-1, -640.04kJ.mol-1, -631.10kJ.mol-1 and -642.41kJ.mol-1, respectively.

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杨利新,王大辉,陈怀敬,张晓东,俞越山,许立.基于基团贡献法估算锂离子动力电池正极材料LiNixCoyMnzO2的ΔHθf,298和ΔGθf,298[J].稀有金属材料与工程,2020,49(1):161~168.[yang lixin, wang dahui, chen huaijing, zhang xiaodong, yu yueshan, xu li. Estimation of ΔHθf,298 and ΔGθf,298 of LiNixCoyMnzO2cathode material for lithium ion power batterybased on the group contribution method[J]. Rare Metal Materials and Engineering,2020,49(1):161~168.]
DOI:10.12442/j. issn.1002-185X.20181234

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  • 收稿日期:2018-12-10
  • 最后修改日期:2019-01-18
  • 录用日期:2019-03-08
  • 在线发布日期: 2020-02-16
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