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

[1]	Yongchao Shi, Mingxue Tang. NMR/EPR Investigation of Rechargeable Batteries [J]. Acta Physico-Chimica Sinica, 2020, 36(4): 1905004-0.
[2]	Huabo Zhao, Ding Ma. χ-Fe₅C₂: Structure, Synthesis, and Tuning of Catalytic Properties [J]. Acta Physico-Chimica Sinica, 2020, 36(1): 1906087-0.
[3]	Xiuli LU,Yingying HAN,Tongbu LU. Structure Characterization and Application of Graphdiyne in Photocatalytic and Electrocatalytic Reactions [J]. Acta Phys. -Chim. Sin., 2018, 34(9): 1014-1028.
[4]	Xiao-Ping GAO,Zhang-Long GUO,Ya-Nan ZHOU,Fang-Li JING,Wei CHU. Catalytic Performance and Characterization of Anatase TiO₂ Supported Pd Catalysts for the Selective Hydrogenation of Acetylene [J]. Acta Phys. -Chim. Sin., 2017, 33(3): 602-610.
[5]	Shen-Hui LI,Jing LI,An-Min ZHENG,Feng DENG. Solid-State NMR Characterization of the Structure and Catalytic Reaction Mechanism of Solid Acid Catalysts [J]. Acta Phys. -Chim. Sin., 2017, 33(2): 270-282.
[6]	Jin-Xiao ZHU,Xiao-Dong LIU,Min-Zhao XUE,Chang-Xin CHEN. Phosphorene: Synthesis, Structure, Properties and Device Applications [J]. Acta Phys. -Chim. Sin., 2017, 33(11): 2153-2172.
[7]	Bao-Qing LI,Wen-Hui YUAN,Li LI. Adsorption of Pb²⁺ and Cd²⁺ on Graphene Nanosheets Prepared Using Thermal Exfoliation [J]. Acta Phys. -Chim. Sin., 2016, 32(4): 997-1004.
[8]	LI Zhi-Guang, MA Xiao-Yan, HONG Qing, GUAN Xing-Hua. Functional Applications of Ordered Honeycomb-Patterned Porous Films Based on the Breath Figure Technique [J]. Acta Phys. -Chim. Sin., 2015, 31(3): 393-411.
[9]	Jian-Dong. XING,Fang-Li. JING,Wei. CHU,Hong-Li. SUN,Lei. YU,Huan. ZHANG,Shi-Zhong. LUO. Improvement of Adsorptive Separation Performance for C₂H₄/C₂H₆ Mixture by CeO₂ Promoted CuCl/Activated Carbon Adsorbents [J]. Acta Phys. -Chim. Sin., 2015, 31(11): 2158-2164.
[10]	SONG Han, WANG Na-Na, LI Yue, RUAN Wen-Juan. Synthesis, Characterization and Properties of Terminal Alkynylate Modified Salen-Type Complexes [J]. Acta Phys. -Chim. Sin., 2013, 29(11): 2300-2307.
[11]	TANG Peng, XIAO Jian-Jian, ZHENG Chao, WANG Shi, CHEN Run-Feng. Graphene-Like Molybdenum Disulfide and Its Application in Optoelectronic Devices [J]. Acta Phys. -Chim. Sin., 2013, 29(04): 667-677.
[12]	PAN Hui, ZHAO Tian, ZHANG Yu-Dong, ZHANG Zhi-Jun. Preparation, Characterization and Properties of Titania/Graphite Oxide Nanocomposite [J]. Acta Phys. -Chim. Sin., 2013, 29(03): 660-666.
[13]	ZUO Yi, SONG Wan-Cang, WANG Meng-Li, XU Yong-Hai, WANG Xiang-Sheng, GUO Xin-Wen. Epoxidation of Propylene over Small-Crystal TS-1 Extrudate in a Fixed-Bed Reactor [J]. Acta Phys. -Chim. Sin., 2013, 29(01): 183-190.
[14]	YANG Dong-Hua, ZHAO Jun-Fu, ZHANG Jun-Liang, DOU Tao, WU Zhong-Hua, CHEN Zhong-Jun. Designed Synthesis and Crystallization of Fe-Al-EU-1 Zeolites Containing Framework-Iron [J]. Acta Phys. -Chim. Sin., 2012, 28(03): 720-728.
[15]	LIU Jia, GUO Li-Qin, ZHANG Xiao-Hong, RUAN Wen-Juan, ZHU Zhi-Ang. Synthesis, Characterization and Properties of Salen-Type Complexes [J]. Acta Phys. -Chim. Sin., 2012, 28(02): 265-272.

Reconstruction of LiCoO₂ Cathode Microstructure and Prediction of Effective Transport Coefficients

PDF (PC)

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Comments

Recommended 0

Reconstruction of LiCoO2 Cathode Microstructure and Prediction of Effective Transport Coefficients

PDF (PC)

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Comments

Recommended 0

Reconstruction of LiCoO₂ Cathode Microstructure and Prediction of Effective Transport Coefficients