基于基团贡献法估算锂离子动力电池正极材料LiNi_xCo_yMn_zO_2的DeltaH~theta_(f,298)和DeltaG~theta_(f,298)
杨利新1; 王大辉1; 陈怀敬2; 张晓东1; 俞越山1; 许立1
2020
Source Publication稀有金属材料与工程
ISSN1002-185X
Volume49Issue:1Pages:161-168
Abstract基于基团贡献法对锂离子动力电池正极材料LiNi_(0.6)Co_(0.2)Mn_(0.2)O_2、LiNi_(0.5)Co_(0.2)Mn_(0.3)O_2、LiNi_(0.8)Co_(0.1)Mn_(0.1)O_2和 LiNi_(1/3)Co_(1/3)Mn_(1/3)O_2的DeltaH~theta_(f,298)和DeltaG~theta_(f,298)进行估算。首先采用基团贡献法对56种固体无机化合物的DeltaH~theta_(f,298)和DeltaG~theta_(f,298)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LiNi_xCo_yMnzO_2的DeltaH~theta_(f,298)和DeltaG~theta_(f,298)的数学模型,结合XPS实验数据分析结果,对LiNi_(0.6)Co_(0.2)Mn_(0.2)O_2 、 LiNi_(0.5)Co_(0.2)Mn_(0.3)O_2、LiNi_(0.8)Co_(0.1)Mn_(0.1)O_2和LiNi_(1/3)Co_(1/3)Mn_(1/3)O_2正极材料的DeltaH~theta_(f,298)和DeltaG~theta_(f,298)进行估算,对应正极材料的 DeltaH~theta_(f,298)和DeltaG~theta_(f,298)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)。
Keyword基团贡献法 数学模型
Indexed ByCSCD
Language中文
WOS Research AreaChemistry
WOS SubjectCHEMISTRY MULTIDISCIPLINARY
CSCD IDCSCD:6659425
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/75588
Collection材料科学与工程学院
理学院
Affiliation1.兰州理工大学, 甘肃省部共建有色金属先进加工与再利用国家重点实验室, 兰州, 甘肃 730050, 中国
2.兰州理工大学;;兰州理工大学理学院, 甘肃省部共建有色金属先进加工与再利用国家重点实验室;;, 兰州;;兰州, 甘肃;;甘肃 730050;;730050, 中国
First Author AffilicationState Key Laboratory Of Gansu Advanced Non-Ferrous Metal Materials
First Signature AffilicationState Key Laboratory Of Gansu Advanced Non-Ferrous Metal Materials
Recommended Citation
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杨利新,王大辉,陈怀敬,等. 基于基团贡献法估算锂离子动力电池正极材料LiNi_xCo_yMn_zO_2的DeltaH~theta_(f,298)和DeltaG~theta_(f,298)[J]. 稀有金属材料与工程,2020,49(1):161-168.
APA 杨利新,王大辉,陈怀敬,张晓东,俞越山,&许立.(2020).基于基团贡献法估算锂离子动力电池正极材料LiNi_xCo_yMn_zO_2的DeltaH~theta_(f,298)和DeltaG~theta_(f,298).稀有金属材料与工程,49(1),161-168.
MLA 杨利新,et al."基于基团贡献法估算锂离子动力电池正极材料LiNi_xCo_yMn_zO_2的DeltaH~theta_(f,298)和DeltaG~theta_(f,298)".稀有金属材料与工程 49.1(2020):161-168.
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