第一性原理在锂离子电池电极材料中的应用研究

宋刘斌; 黎安娴; 肖忠良; 池振振; 曹忠

doi:10.11949/0438-1157.20181187

您当前的位置：

首页 >

文章列表页 >

第一性原理在锂离子电池电极材料中的应用研究

综述与专论 | 更新时间：2026-07-24

- 第一性原理在锂离子电池电极材料中的应用研究
- Application research status of first-principles in lithium-ion battery electrode materials
- 化工学报 2019年70卷第6期页码：2051-2059
- 作者机构：
  
  长沙理工大学化学与生物工程学院，电力与交通材料保护湖南省重点实验室，湖南长沙 410114
- 作者简介：
  
  宋刘斌（1981—），男，博士，讲师，kjcsongliubin@163.com
  肖忠良（1964—），男，博士，教授，xiaozhongliang@163.com
- 基金信息：
  
  国家自然科学基金项目(21501015;21545010;31527803);中国科学院环境监测STS项目(KFJ-SW-STS-173)
- DOI：10.11949/0438-1157.20181187
  中图分类号： O 646
- 收稿：2018-10-12，
  
  修回：2019-03-26，
  
  网络首发：2020-06-15，
  
  纸质出版：2019-06-05
- 稿件说明：
移动端阅览
宋刘斌, 黎安娴, 肖忠良, 池振振, 曹忠. 第一性原理在锂离子电池电极材料中的应用研究[J]. 化工学报, 2019, 70(6): 2051-2059

SONG Liubin, LI Anxian, XIAO Zhongliang, CHI Zhenzhen, CAO Zhong. Application research status of first-principles in lithium-ion battery electrode materials[J]. CIESC Journal, 2019, 70(6): 2051-2059
宋刘斌, 黎安娴, 肖忠良, 池振振, 曹忠. 第一性原理在锂离子电池电极材料中的应用研究[J]. 化工学报, 2019, 70(6): 2051-2059 DOI： 10.11949/0438-1157.20181187.

SONG Liubin, LI Anxian, XIAO Zhongliang, CHI Zhenzhen, CAO Zhong. Application research status of first-principles in lithium-ion battery electrode materials[J]. CIESC Journal, 2019, 70(6): 2051-2059 DOI： 10.11949/0438-1157.20181187.

摘要

在锂离子电池电极材料研究中，第一性原理计算能在理论上协助解释实验结果，为材料的合成和性能改进提供理论依据。目前第一性原理计算在锂离子电池电极材料中的应用主要集中在正极材料磷酸铁锂和层状氧化物LiMO

(M=Ni

Al等)材料中，对热门三元材料，特别是三元材料改性前后界面结构变化的研究较少。围绕密度泛函理论，综述了其在电极材料工作电压、电子传导性和离子扩散性、结构稳定性、储锂容量的计算以及热力学性能预测及解释等方面的应用，对较为集中的研究方向的进展进行阐述和总结，为用第一性原理进一步研究LiNi

复合材料提供借鉴。

Abstract

In the research of lithium-ion battery electrode materials

first-principles calculation can

theoretically help explain the experimental results and provide a theoretical basis for the synthesis and performance improvement of materials. At present

the application of first-principles calculation in lithium-ion battery materials mainly concentrated in the positive electrode material

for example

LiFePO

and layered oxide LiMO

(M=Ni

etc

for popular ternary materials

especially there was few research on the interface structure change of modified front-rear. The application of density functional theory in the electrode material operating voltage

electron conductivity

ion diffusivity

structural stability

lithium storage capacity and thermodynamic performance prediction were reviewed. The development of more concentrated research directions was elaborated and summarized

and it provided a reference for further study of LiNi

composites using the first principles.

关键词

Keywords

references

田萌 . 锂离子电池新型正极材料的第一性原理研究 [D ] . 北京 : 中国科学院大学(中国科学院物理研究所) , 2017 .

Tian M . First-principles calculations on new cathode materials for lithium-ion batteries [D ] . Beijing : The University of Chinese Academy of Sciences (Institute of Physics Chinese Academy of Sciences) , 2017 .

Liu E , Wang J , Shi C , et al . Anomalous interfacial lithium storage in graphene/TiO 2 for lithium ion batteries [J ] . ACS Applied Materials & Interfaces , 2014 , 6 ( 20 ): 18147 - 18151 .

Fei Z , Cococcioni M , Kang K , et al . The Li intercalation potential of LiMPO 4 and LiMSiO 4 olivines with M = Fe, Mn, Co, Ni [J ] . Electrochemistry Communications , 2004 , 6 ( 11 ): 1144 - 1148 .

陈昌国 , 刘艳 , 司玉军 , 等 . 锂离子电池正极材料LiFePO 4 的密度泛函研究 [J ] . 分子科学学报 , 2007 , 23 ( 4 ): 248 - 252 .

Chen C G , Liu Y , Si Y J , et al . Density functional study of cathode material LiFePO 4 for lithium ion battery [J ] . Journal of Molecular Science , 2007 , 23 ( 4 ): 248 - 252 .

Hassan A S , Navulla A , Meda L , et al . Molecular mechanisms for the lithiation of ruthenium oxide nanoplates as lithium-ion battery anode materials: an experimentally motivated computational study [J ] . Journal of Physical Chemistry C , 2015 , 119 ( 18 ): 9705 - 9713 .

Lv Y , Chen B , Zhao N , et al . Interfacial effect on the electrochemical properties of the layered graphene/metal sulfide composites as anode materials for Li-ion batteries [J ] . Surface Science , 2016 , 651 : 10 - 15 .

Iddir H , Benedek R . First-principles analysis of phase stability in layered–layered composite cathodes for lithium-ion batteries [J ] . Chemistry of Materials , 2014 , 26 ( 7 ): 2407 - 2413 .

Gao Y , Wang X , Ma J , et al . Selecting substituent elements for Li-rich Mn-based cathode materials by density functional theory (DFT) calculations [J ] . Chemistry of Materials , 2015 , 27 ( 9 ): 3456 - 3461 .

Wang T , Zhao N , Shi C , et al . Interface and doping effects on Li ion storage behavior of graphene/Li 2 O [J ] . Journal of Physical Chemistry C , 2017 , 121 ( 36 ): 19559 - 19567 .

薛雷 , 张秀娟 , 张淑凯 . 锂离子电池层状正极材料第一性原理计算新进展 [J ] . 材料导报 , 2016 , 30 ( 1 ): 122 - 127 .

Xue L , Zhang X J , Zhang S K . New progresses of first-principles calculation on layered cathode materials for lithium ion batteries [J ] . Material Review , 2016 , 30 ( 1 ): 122 - 127 .

沈丁 , 李犇 , 杨绍斌 , 等 . 锂离子电池聚阴离子型正极材料的第一性原理研究进展 [J ] . 化工进展 , 2013 , 32 ( 4 ): 837 - 841 .

Shen D , Li B , Yang S B , et al . Research progress of first principle of polyanion type cathode material for lithium-ion battery [J ] . Chemical Industry and Engineering Progress , 2013 , 32 ( 4 ): 837 - 841 .

徐宇虹 , 尹鸽平 , 左朋建 . 锂离子电池正极材料的第一性原理 [J ] . 化学进展 , 2008 , 20 ( 11 ): 1827 - 1833 .

Xu Y H , Yin G P , Zuo P J . First principle calculations of cathode in Li-ion batteries [J ] . Chemical Industry and Engineering Progress , 2008 , 20 ( 11 ): 1827 - 1833 .

张培新 , 陈建华 , 魏群 . 掺杂材料分子模拟与计算 [M ] . 北京 : 科学出版社 , 2012 .

Zhang P X , Chen J H , Wei Q . Molecular Simulation and Calculation of Doping Materials [M ] . Beijing : Science Press , 2012 .

胡英 , 刘洪来 . 密度泛函理论 [M ] . 北京 : 科学出版社 , 2016 .

Hu Y , Liu H L, Density Functional Theory [M ] . Beijing : Science Press , 2016 .

Hohenberg P , Kohn W . Inhomogeneous electron gas [J ] . Phys. Rev. , 1964 , 136 ( 3B ): B864 –B871.

林梦海 . 量子化学计算方法与应用 [M ] . 北京 : 科学出版社 , 2005 .

Lin M H . Quantum Chemistry Calculation Methods and Applications [M ] . Beijing : Science Press , 2005 .

Kohn W , Sham L J . Self-consistent equations including exchange and correlation effects [J ] . Physical Review , 2008 , 140 ( 4A ): A1133-A1138 .

Perdew J P , Burke K , Ernzerhof M . Generalized gradient approximation made simple [J ] . Phys. Rev. Lett. , 1996 , 77 : 3865 .

Perdew J P , Wang Y . Accurate and simple analytic representation of the electron-gas correlation energy [J ] . Physical Review B Condensed Matter , 1992 , 45 ( 23 ): 13244 .

宋刘斌 . 锂离子电池的热电化学研究及其电极材料的计算与模拟 [D ] . 长沙 : 中南大学 , 2013 .

Song L B . The thermo-eletrochemical study on lithium ion batteries and numerical calculation and simulation of electrode material in lithium ion batteries [D ] . Changsha : Central South University , 2013 .

Kresse G , Furthmüller J . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J ] . Phys. Rev. B Condens Matter , 1996 , 54 ( 16 ): 11169 - 11186 .

Kresse G , Joubert D . From ultrasoft pseudopotentials to the projector augmented-wave method [J ] . Phys. Rev. B , 1999 , 59 ( 3 ): 1758 - 1775 .

Blöchl P . Projector augmented-wave method [J ] . Phys. Rev. B Condens Matter , 1994 , 50 ( 24 ): 17953 - 17979 .

孙超 . 基于密度泛函理论的材料设计:VO 2 相变温度的调控和LiFePO 4 电导率的提高 [D ] . 上海 : 上海大学 , 2015 .

Sun C . Materials design based on density functional theory: modulation of transition temperature of VO 2 and improvement of conductivity of LiFePO 4 [D ] . Shanghai : Shanghai University , 2015 .

Payne M C , Teter M P , Allan D C , et al . Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients [J ] . Reviews of Modern Physics(United States) , 1992 , 64 ( 4 ): 1045 - 1097 .

孔婷婷 . 钛锂铝类水滑石/炭复合材料的制备及CO 2 吸附与光催化研究 [D ] . 西安 : 西安科技大学 , 2017 .

Kong T T . Preparation and CO 2 adsorption, photocatalysis performance of Ti/Li/Al-LDHs/coke composite [D ] . Xi an : Xi an University of Science and Technology , 2017 .

张福州 . 广义层错能的第一性原理计算及定域性分析 [D ] . 重庆 : 重庆大学 , 2008 .

Zhang F Z . Generalized stacking fault energy calculation from first-principles and analysis of local approximation [D ] . Chongqing : Chongqing University , 2008 .

温亚娟 . 典型热电材料的第一原理计算 [D ] . 杭州 : 杭州电子科技大学 , 2014 .

Wen Y J . The first principle studies of several typical thermoelectric materials [D ] . Hangzhou : Hangzhou Dianzi University , 2014 .

Nosengo N . The material code [J ] . Nature , 2016 , 533 ( 7602 ): 22 .

Umebayashi Y , Mitsugi T , Fukuda S , et al . Lithium ion solvation in room-temperature ionic liquids involving bis(trifluoromethanesulfonyl) imide anion studied by Raman spectroscopy and DFT calculations [J ] . Journal of Physical Chemistry B , 2007 , 111 ( 45 ): 13028 .

Nakayama M , Yamada S , Jalem R , et al . Density functional studies of olivine-type LiFePO 4 , and NaFePO 4 , as positive electrode materials for rechargeable lithium and sodium ion batteries [J ] . Solid State Ionics , 2016 , 286 : 40 - 44 .

Xiao R , Li H , Chen L . Density functional investigation on Li 2 MnO 3 [J ] . Chemistry of Materials , 2012 , 24 ( 21 ): 4242 - 4251 .

Anisimov V I . First-principles calculations of the electronic structure and spectra of strongly correlated systems: LDA+U method [J ] . Journal of Physics Condensed Matter , 1995 , 9 ( 35 ): 7359 - 7367 .

Kong F , Longo R C , Min S P , et al . Ab initio study of doping effects on LiMnO 2 and Li 2 MnO 3 cathode materials for Li-ion batteries [J ] . Journal of Materials Chemistry A , 2015 , 3 ( 16 ): 8489 - 8500 .

Reimers J N . Can first principles calculations aid in lithium-ion battery design? [J ] . Journal of Power Sources , 1995 , 54 ( 1 ): 16 - 19 .

Aydinol M K , Kohan A F , Ceder G . Ab initio calculation of the intercalation v oltage of lithium-transition-metal oxide electrodes for rechargeable batteries [J ] . Journal of Power Sources , 1997 , 68 ( 2 ): 664 - 668 .

Lu H L , Sun S R . Polyimide electrode materials for Li-ion batteries via dispersion-corrected density functional theory [J ] . Computational Materials Science , 2018 , 146 : 119 - 125 .

Aydinol M K , Kohan A F , Ceder G , et al . Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides [J ] . Physical Review B Condensed Matter , 1997 , 56 ( 3 ): 1353 - 1365 .

Shi S , Ouyang C Y , Lei M , et al . Effect of Mg-doping on the structural and electronic properties of LiCoO 2 : a first-principles investigation [J ] . Journal of Power Sources , 2007 , 171 ( 2 ): 908 - 912 .

Najafi M . Application of C 60 , C 72 and carbon nanotubes as anode for lithium-ion batteries: a DFT study [J ] . Materials Chemistry and Physics , 2017 , 195 : 195 - 198 .

Hao S , Zhao N , Shi C , et al . Enhanced electrochemical properties of LiCo 0.5 Ni 0.5 O 2 , by Ti-doping: a first-principle study [J ] . Ceramics International , 2015 , 41 ( 2 ): 2294 - 2300 .

宋怀河 , 杨树斌 , 陈晓红 . 影响锂离子电池高倍率充放电性能的因素 [J ] . 电源技术 , 2009 , 33 ( 6 ): 443 - 448 .

Song H H , Yang S B , Chen X H . Factors affecting high rate charge and discharge performance of lithium ion batteries [J ] . Chinese Journal of Power Sources , 2009 , 33 ( 6 ): 443 - 448 .

Shi S , Liu L , Ouyang C Y , et al . Enhancement of electronic conductivity of LiFePO 4 by Cr doping and its identification by first-principles calculations [J ] . Phys. Rev. B , 2003 , 68 : 195108 .

Ouyang C Y , Shi S Q , Wang Z X , et al . First-principles study of Li ion diffusion in LiFePO 4 [J ] . Phys. Rev. B , 2004 , 69 : 104303 .

Ouyang C Y , Shi S Q , Wang Z X , et al . The effect of Cr doping on Li ion diffusion in LiFePO 4 from first principles investigations and Monte Carlo simulations [J ] . Journal of Physics-Condensed Matter , 2004 , 16 ( 13 ): 2265 .

王兆翔 , 陈立泉 , 黄学杰 . 锂离子电池正极材料的结构设计与改性 [J ] . 化学进展 , 2011 , 23 ( 2/3 ): 284 - 301 .

Wang Z X , Chen L Q , Huang X J . First principle calculations of cathode in Li-ion batteries [J ] . Progress in Chemistry , 2011 , 23 ( 2/3 ): 284 - 301 .

Ouyang C Y , Wang D Y , Shi S Q , et al . First principles study on Na x Li 1- x FePO 4 as cathode material for rechargeable lithium batteries [J ] . Chinese Physics Letters , 2006 , 23 ( 1 ): 61 - 64 .

欧阳楚英 . 锂离子电池正极材料离子动力学性能研究 [D ] . 北京 : 中国科学院物理研究所 , 2005 .

Ouyang C Y . Study on ion dynamics of cathode materials for lithium ion batteries [D ] . Beijing : Institute of Physics Chinese Academy of Sciences , 2005 .

Gao L , Xu Z , Zhang S . The co-doping effects of Zr and Co on structure and electrochemical properties of LiFePO 4 , cathode materials [J ] . Journal of Alloys & Compounds , 2017 , 739 : 529 - 535 .

Yang M Y , Kim S , Kim K , et al . Role of ordered Ni atoms in Li layers for Li-rich layered cathode materials [J ] . Advanced Functional Materials , 2017 , 27 ( 35 ): 1700982 .

高玉梅 , 杨文鑫 , 刘萍 . LiNi 0.85- x Co x Mn 0.15 O 2 电化学性能的第一性原理研究 [J ] . 华南师范大学学报(自然科学版) , 2017 , 49 ( 3 ): 7 - 10 .

Gao Y M , Yang W X , Liu P . First-principles investigation on electrochemical performance of LiNi 0.8－ x Co x Mn 0.15 O 2 [J ] . Journal of South China Normal University (Natural Science Edition) , 2017 , 49 ( 3 ): 7 - 10 .

Dixit M , Markovsky B , Aurbach D , et al . Unraveling the effects of Al doping on the electrochemical properties of LiNi 0.5 Co 0.2 Mn 0.3 O 2 using first principles [J ] . Journal of the Electrochemical Society , 2017 , 164 ( 1 ): A6359-A6365 .

Bianchini F , Fjellvåg H , Vajeeston P . A first-principle investigation of the Li diffusion mechanism in the super-ionic conductor lithium orthothioborate Li 3 BS 3 structure [J ] . Materials Letters , 2018 , 219 : 186 - 189 .

Urquiza M L , Otero M , Luque G L , et al . First-principles studies of silicon underpotential deposition on defective graphene and its relevance for lithium-ion battery materials [J ] . Electrochimica Acta , 2016 , 208 : 92 - 101 .

Rahaman O , Mortazavi B , Rabczuk T . A first-principles study on the effect of oxygen content on the structural and electronic properties of silicon suboxide as anode material for lithium ion batteries [J ] . Journal of Power Sources , 2016 , 307 : 657 - 664 .

Liao N , Zheng B , Zhou H , et al . Effect of carbon segregation on performance of inhomogeneous SiC y O 6/5 as anode materials for lithium-ion battery: a first-principles study [J ] . Journal of Power Sources , 2016 , 334 : 39 - 43 .

Luo D , Hou X , Yang J , et al . First principles studies on the electronics structures of (Li 0.75 Na 0.25 )(Fe 0.75 Mn 0.25 )PO 4 cathode materials [J ] . Rare Metal Materials & Engineering , 2012 , 41 ( 8 ): 1323 - 1326 .

Chen H , Dawson J , Harding J . Effects of cationic substitution on structural defects in layered cathode materials LiNiO 2 [J ] . Journal of Materials Chemistry A , 2014 , 2 ( 21 ): 7988 - 7996 .

Huang Z F , Zhang H Z , Wang C Z , et al . First-principles investigation on extraction of lithium ion from monoclinic LiMnO 2 [J ] . Solid State Sciences , 2010 , 40 ( 15 ): 271 - 274 .

Hoang K . First-principles theory of doping in layered oxide electrode materials [J ] . Phys. Rev. Materials , 2017 , 1 ( 7 ): 075403 .

Kim S , Hegde V I , Yao Z , et al . First-principles study of lithium cobalt spinel oxides: correlating structure and electrochemistry [J ] . ACS Appl. Mater. Interfaces , 2018 , 10 ( 16 ): 13479 - 13490 .

Vallverdu G , Minvielle M , Andreu N , et al . First principle study of the surface reactivity of layered lithium oxides LiMO 2 (M = Ni, Mn, Co) [J ] . Surface Science , 2016 , 649 : 46 - 55 .

Min K , Seo S W , Song Y Y , et al . A first-principles study of the preventive effects of Al and Mg doping on the degradation in LiNi 0.8 Co 0.1 Mn 0.1 O 2 cathode materials [J ] . Physical Chemistry Chemical Physics , 2016 , 19 ( 3 ): 1762 .

王伟东 , 仇卫华 , 丁倩倩 . 锂离子电池三元材料 [M ] . 北京 : 化学工业出版社 , 2015 .

Wang W D , Qiu W H , Ding Q Q . Lithium-ion Battery Ternary Materials [M ] . Beijing : Chemical Industry Press , 2015 .

夏君磊 , 赵世玺 . 锂离子电池电极材料的设计方法及应用 [J ] . 材料导报 , 2001 , 15 ( 9 ): 33 - 35 .

Xia J L , Zhao S X . Design method and application of passive electrode material for Li-ion battery [J ] . Material Review , 2001 , 15 ( 9 ): 33 - 35 .

Ullah S , Denis P A , Sato F . Beryllium doped graphene as an efficient anode material for lithium-ion batteries with significantly huge capacity: a DFT study [J ] . Applied Materials Today , 2017 , 9 : 333 - 340 .

Momeni M J , Mousavi-Khoshdel M , Targholi E . First-principles investigation of adsorption and diffusion of Li on doped silicenes: prospective materials for lithium-ion batteries [J ] . Materials Chemistry & Physics , 2017 , 192 : 125 - 130 .

Cui Y , Zhao Y , Chen H , et al . First-principles study of MoO 3 /graphene composite as cathode material for high-performance lithium-ion batteries [J ] . Applied Surface Science , 2018 , 433 : 1083 - 1093 .

Chen H , Zhang W , Tang X Q , et al . First principles study of P-doped borophene as anode materials for lithium ion batteries [J ] . Applied Surface Science , 2018 , 427 : 198 - 205 .

Wang H , Wu M , Lei X , et al . Siligraphene as a promising anode material for lithium-ion batteries predicted from first-principles calculations [J ] . Nano Energy , 2018 , 49 : 67 - 76 .

Jiang H R , Zhao T S , Liu M , et al . Two-dimensional SiS as a potential anode material for lithium-based batteries: a first-principles study [J ] . Journal of Power Sources , 2016 , 331 : 391 - 399 .

Cho E , Seo S W , Min K . Theoretical prediction of surface stability and morphology of LiNiO 2 cathode for Li ion battery [J ] . ACS Applied Materials & Interfaces , 2017 , 9 ( 38 ): 33257 - 33266 .

Fan L , Zhuang H L , Gao L , et al . Regulating Li deposition at artificial solid electrolyte interphases [J ] . Journal of Materials Chemistry A , 2017 , 5 ( 7 ): 3483 - 3492 .

Vajeeston P . Ionic conductivity enhancement by particle size reduction in Li 2 FeSiO 4 [J ] . Materials Letters , 2018 , 218 : 313 - 316 .

龚鑫 . 第一性原理计算研究锂离子电池正极材料LiCoO 2 的热力学性能 [D ] . 南昌 : 江西师范大学 , 2014 .

Gong X . First-principles calculation study of the thermodynamic properties of LiCoO 2 cathode material for lithium ion batteries [D ] . Nanchang : Jiangxi Normal University , 2014 .

刘兆君 . 锂离子电池电极材料中热力学和动力学问题的第一性原理研究 [D ] . 北京 : 中国科学院物理研究所 , 2010 .

Liu Z J . First-principles study of thermodynamic and kinetic problems in lithium ion battery electrode materials [D ] . Beijing : Institute of Physics Chinese Academy of Sciences , 2010 .

Ali S , Rashid M , Hassan M , et al . Ab-initio study of electronic, magnetic and thermoelectric behaviors of LiV 2 O 4 , and LiCr 2 O 4 , using modified Becke-Johson (mBJ) potential [J ] . Physica B Condensed Matter , 2018 , 537 : 329 - 335 .

浏览量

下载量

CSCD

文章被引用时，请邮件提醒。

提交

工具集

关联资源

机械化学法回收废旧锂离子电池正极材料中有价金属的研究进展

水系Zn/MnO2体系中H+/Zn2+界面传输调控及反应机理研究进展

硫功能化M2N型MXene的钠离子多层吸附性能增强机制

气相沉积硅碳中硅结晶度对电化学性能的影响

差异换热条件下锂离子动力电池内外部关键参数演化研究