LiCoO2电池正极微结构重构及有效传输系数预测

doi:10.3866/PKU.WHXB201309032

Abstract

Abstract:

Understanding the impact of microstructure of lithium-ion battery electrodes on performance is important for the development of relevant technologies. In the present work, the Monte Carlo Ising model was extended for the reconstruction of three-dimensional (3D) microstructure of a LiCoO₂ lithium-ion battery cathode. The electrode is reconstructed with a resolution on the scale of 50 nanometers, which allows three individual phases to be evidently distinguished: LiCoO₂ particles as the active material, pores or electrolyte and additives (polyvinylidene fluoride (PVDF) + carbon black). Characterization of the reconstructed cathode reveals some important structural and transport properties, including the geometrical connectivity and tortuosity of specific phases, the spatial distribution and volume fractions of specific phases, the specific surface area, and the pore size distribution. A D3Q15 lattice Boltzmann model (LBM) was developed and used to calculate the effective thermal conductivity and the effective transport coefficient of the electrolyte (or solid) phase. It is found that tortuosity values determined by LBMare more reliable than those predicted by the random walk simulation or the Bruggeman equation.

Key words: Pore-scale modeling to lithium-ion battery, Microstructure reconstruction, Monte Carlo approach, Characterization, Tortuosity, Effective transport coefficient, Lattice Boltzmann method, Random walk method

MSC2000:

O641

WU Wei, JIANG Fang-Ming, ZENG Jian-Bang. Reconstruction of LiCoO₂ Cathode Microstructure and Prediction of Effective Transport Coefficients[J].Acta Phys. -Chim. Sin., 2013, 29(11): 2361-2370.

References

(1) Wang, C.W.; Sastry, A. M. J. Electrochem. Soc. 2007, 154,A1035.
(2) Du,W. B.; Gupta, A.; Zhang, X. C.; Sastry, A. M.;Wei, S. Y.Int. J. Heat Mass Transfer 2010, 53, 3552. doi: 10.1016/j.ijheatmasstransfer.2010.04.017
(3) Gupta, A.; Seo, J. H.; Zhang, X. C.; Du,W. B.; Sastry, A. M.;Wei, S. Y. J. Electrochem. Soc. 2011, 158, A487.
(4) Spanne, P.; Thovert, J. F.; Jacquin, C. J. Phys. Rev. Lett. 1994,73, 2001. doi: 10.1103/PhysRevLett.73.2001
(5) Yoshizawa, N.; Tanaike, O.; Hatori, H. Carbon 2006, 44, 2558.doi: 10.1016/j.carbon.2006.05.041
(6) Groeber, M. A.; Haley, B. K.; Uchic, M. D. Mater. Charact.2006, 57, 259. doi: 10.1016/j.matchar.2006.01.019
(7) Shearing, P. R.; Golbert, J.; Chater, R. J. Chem. Eng. Sci. 2009,64, 3928. doi: 10.1016/j.ces.2009.05.038
(8) Yuan, B. K.; Chen, P. C.; Zhang, J.; Cheng, Z. H.; Qiu, X. H.;Wang, C. Acta Phys. -Chim. Sin. 2013, 29, 1370. [袁秉凯, 陈鹏程, 仉君, 程志海, 裘晓辉, 王琛. 物理化学学报, 2013,29, 1370.] doi: 10.3866/PKU.WHXB201304191
(9) Ding, P.; Xu, Y. L.; Sun, X. F. Acta Phys. -Chim. Sin. 2013, 29,293. [丁朋, 徐友龙, 孙孝飞. 物理化学学报, 2013, 29,293.] doi: 10.3866/PKU.WHXB201211142
(10) Quiblier, J. J. Colloid Interface Sci. 1984, 98, 84.
(11) Yeong, C. L. Y.; Torquato, S. Phys. Rev. E 1998, 57, 495. doi: 10.1103/PhysRevE.57.495
(12) Kim, S. H.; Pitsch, H. J. Electrochem. Soc. 2009, 156, B673.
(13) Wu,W.; Jiang, F. M. Mater. Charact. 2013, 80, 62. doi: 10.1016/j.matchar.2013.03.011
(14) Bakke, S.; Øren, P. E. J. SPE 1997, 2, 136.
(15) Stephenson, D. E.;Walker, B. C.; Skelton, C. B.; Gorzkowski,E. P.; Rowenhorst, D. J.; Wheeler, D. R. J. Electrochem. Soc.2011, 158, A781.
(16) Carson, J. K.; Lovatt, J.; Tanner, D. J.; Cleland, A. C. J. Food Eng. 2006, 75, 297. doi: 10.1016/j.jfoodeng.2005.04.021
(17) Wang, J. F.; Carson, J. K.; North, M. F.; Cleland, D. J. Int. J. Heat Mass Transfer 2006, 49, 3075. doi: 10.1016/j.ijheatmasstransfer.2006.02.007
(18) Doyle, M.; Newman, J.; Fuller, T. F. J. Electrochem. Soc. 1993,140, 1526. doi: 10.1149/1.2221597
(19) Das, P. K.; Li, X. G.; Liu, Z. S. Applied Energy 2010, 87, 2785.
(20) Doyle, M.; Newman, J.; Gozdz, A. S.; Schmutz, C. N.;Tarascon, J. M. J. Electrochem. Soc. 1996, 143, 1890. doi: 10.1149/1.1836921
(21) Fuller, T. F.; Doyle, M.; Newman, J. J. Electrochem. Soc. 1994,141, 1. doi: 10.1149/1.2054684
(22) Fan, D.; White, R. E. J. Electrochem. Soc. 1991, 138, 17. doi: 10.1149/1.2085532
(23) Patel, K. K.; Paulser, K. M.; Desilvestro, J. J. Power Sources2003, 122, 144. doi: 10.1016/S0378-7753(03)00399-9
(24) Thovert, J. F.;Wary, F.; Adler, P. M. J. Appl. Phys. 1990, 68,3872. doi: 10.1063/1.346274
(25) Jiang, F. M.; Sousa, A. C. M. Heat and Mass Transfer 2006, 43,479.
(26) Shoshany, Y.; Prialnik, D.; Podolak, M. Icarus 2002, 157,219. doi: 10.1006/icar.2002.6815
(27) Barta, S.; Dieska, P. Kovove Mater. 2002, 40, 99.
(28) Wang, M.;Wang, K.; Pan, N.; Chen, S. Phys. Rev. E 2007, 75,036702.
(29) Xuan, Y. M.; Zhao, K.; Li, Q. Heat Mass Transfer 2010, 46,1039. doi: 10.1007/s00231-010-0687-2
(30) Joshi, A. S.; Grew, K. N.; Izzo, J. R.; Peracchio, A. A.; Chiu, S.W. K. J. Fuel Cell Sci. Technol. 2010, 7, 011006-1. doi: 10.1115/1.3117251
(31) Torquato, S. Random Heterogeneous Materials: Microstructure and Macroscopic Properties; Springer Verlag: Berlin, 2002;p 23.
(32) Zou, Q.; He, X. Phys. Fluids 1997, 9, 1591. doi: 10.1063/1.869307
(33) Wang, J. K.;Wang, M.; Li, Z. X. Int. J. Thermal Sci. 2007, 46,228. doi: 10.1016/j.ijthermalsci.2006.04.012
(34) Ziegler, D. J. Stat. Phys. 1993, 71, 1171. doi: 10.1007/BF01049965
(35) Hoshen, J.; Kopelman, R. Phys. Rev. B 1976, 14, 3438. doi: 10.1103/PhysRevB.14.3438
(36) Kiyohara, K.; Sugino, T.; Asaka, K. J. Chem. Phys. 2010, 132,144705. doi: 10.1063/1.3376611
(37) Thorat, V.; Stephenson, D. E.; Zacharias, N. A.; Zaghib, K.;Harb, J. N.; Wheeler, D. R. J. Power Sources 2009, 188, 592.doi: 10.1016/j.jpowsour.2008.12.032
(38) Promentilla, M. A. B.; Sugiyama, T.; Hitomi, T.; Takeda, N.Cement Concrete Res. 2009, 39, 548. doi: 10.1016/j.cemconres.2009.03.005

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Reconstruction of LiCoO₂ Cathode Microstructure and Prediction of Effective Transport Coefficients

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Reconstruction of LiCoO2 Cathode Microstructure and Prediction of Effective Transport Coefficients

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Reconstruction of LiCoO₂ Cathode Microstructure and Prediction of Effective Transport Coefficients