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

Lixin Yang; Dahui Wang; Huaijing Chen; Xiaodong Zhang; Yueshan Yu; Li Xu

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

Translated title of the contribution: Estimation of ΔH_f,298 ^θ and ΔG_f,298 ^θ of LiNi_xCo_yMn_zO₂ Cathode Material for Lithium Ion Power Battery Based on the Group Contribution Method

Lixin Yang, Dahui Wang^*, Huaijing Chen, Xiaodong Zhang, Yueshan Yu, Li Xu

^*Corresponding author for this work

Lanzhou University of Technology

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

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.

Translated title of the contribution	Estimation of ΔH_f,298 ^θ and ΔG_f,298 ^θ of LiNi_xCo_yMn_zO₂ Cathode Material for Lithium Ion Power Battery Based on the Group Contribution Method
Original language	Chinese (Traditional)
Pages (from-to)	161-168
Number of pages	8
Journal	Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
Volume	49
Issue number	1
Publication status	Published - 1 Jan 2020
Externally published	Yes

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@article{4be025f4a3644abcab53f9c346bb3e85,

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

abstract = "The ΔHf,298 θ and ΔGf,298 θ 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 ΔHf,298 θ and ΔGf,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 ΔHf,298 θ and ΔGf,298 θ were 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 ΔHf,298 θ and ΔGf,298 θ of 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.",

keywords = "Group contribution method, LiNiCoMnO, Mathematical model, ΔG, ΔH",

author = "Lixin Yang and Dahui Wang and Huaijing Chen and Xiaodong Zhang and Yueshan Yu and Li Xu",

year = "2020",

month = jan,

day = "1",

language = "繁体中文",

volume = "49",

pages = "161--168",

journal = "Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering",

issn = "1002-185X",

publisher = "Science Press",

number = "1",

}

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 . / Yang, Lixin; Wang, Dahui; Chen, Huaijing et al.
In: Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, Vol. 49, No. 1, 01.01.2020, p. 161-168.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - 基于基团贡献法估算锂离子动力电池正极材料LiNixCoyMnzO2的ΔHf,298 θ和ΔGf,298 θ

AU - Yang, Lixin

AU - Wang, Dahui

AU - Chen, Huaijing

AU - Zhang, Xiaodong

AU - Yu, Yueshan

AU - Xu, Li

PY - 2020/1/1

Y1 - 2020/1/1

N2 - The ΔHf,298 θ and ΔGf,298 θ 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 ΔHf,298 θ and ΔGf,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 ΔHf,298 θ and ΔGf,298 θ were 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 ΔHf,298 θ and ΔGf,298 θ of 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.

AB - The ΔHf,298 θ and ΔGf,298 θ 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 ΔHf,298 θ and ΔGf,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 ΔHf,298 θ and ΔGf,298 θ were 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 ΔHf,298 θ and ΔGf,298 θ of 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.

KW - Group contribution method

KW - LiNiCoMnO

KW - Mathematical model

KW - ΔG

KW - ΔH

UR - http://www.scopus.com/inward/record.url?scp=85083819532&partnerID=8YFLogxK

M3 - 文章

AN - SCOPUS:85083819532

SN - 1002-185X

VL - 49

SP - 161

EP - 168

JO - Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering

JF - Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering

IS - 1

ER -

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

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