第一性原理在锂离子电池电极材料中的应用研究
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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LiMO2(M=Ni, Co, Mn, 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LiNix Coy Mn1-x-yO2复合材料提供借鉴。
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, LiFePO4 and layered oxide LiMO2(M=Ni, Co, Mn, Al,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 LiNixCoyMn1-x-yO2 composites using the first principles.
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, LiFePO4 and layered oxide LiMO2(M=Ni, Co, Mn, Al,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 LiNixCoyMn1-x-yO2 composites using the first principles.
引文
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[9] Wang T, Zhao N, Shi C, et al. Interface and doping effects on Li ion storage behavior of graphene/Li2O[J]. Journal of Physical Chemistry C, 2017, 121(36):19559-19567.
[10]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.
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[12]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.
[13]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.
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[16]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.
[17] Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects[J]. Physical Review, 2008, 140(4A):A1133-A1138.
[18] Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Phys. Rev. Lett., 1996, 77:3865.
[19] 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.
[20]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.
[21] 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.
[22] Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Phys. Rev. B, 1999, 59(3):1758-1775.
[23] Bl?chl P. Projector augmented-wave method[J]. Phys. Rev. B Condens Matter, 1994, 50(24):17953-17979.
[24]孙超.基于密度泛函理论的材料设计:VO2相变温度的调控和LiFePO4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 VO2and improvement of conductivity of LiFePO4[D]. Shanghai:Shanghai University,2015.
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