Citation: WU Wei, JIANG Fang-Ming, ZENG Jian-Bang. Reconstruction of LiCoO₂ Cathode Microstructure and Prediction of Effective Transport Coefficients[J]. Acta Physico-Chimica Sinica, ;2013, 29(11): 2361-2370. doi: 10.3866/PKU.WHXB201309032 shu

Reconstruction of LiCoO₂ Cathode Microstructure and Prediction of Effective Transport Coefficients

1.
1 Laboratory of Advanced Energy Systems, CAS Key Laboratory of Renewable Energy, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, P. R. China;
2 University of Chinese Academy of Sciences, Beijing 100049, P. R. China

Received Date: 28 June 2013
Available Online: 3 September 2013
Fund Project: 国家自然科学基金(51206171) (51206171)

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.
- Pore-scale modeling to lithium-ion battery,
- Microstructure reconstruction,
- Monte Carlo approach,
- Characterization,
- Tortuosity,
- Effective transport coefficient,
- Lattice Boltzmann method,
- Random walk method
1. [1]
  
  (1) Wang, C.W.; Sastry, A. M. J. Electrochem. Soc. 2007, 154,A1035.
2. [2]
  (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. [3]
  (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. [4]
  (4) Spanne, P.; Thovert, J. F.; Jacquin, C. J. Phys. Rev. Lett. 1994,73, 2001. doi: 10.1103/PhysRevLett.73.2001
5. [5]
  (5) Yoshizawa, N.; Tanaike, O.; Hatori, H. Carbon 2006, 44, 2558.doi: 10.1016/j.carbon.2006.05.041
6. [6]
  (6) Groeber, M. A.; Haley, B. K.; Uchic, M. D. Mater. Charact.2006, 57, 259. doi: 10.1016/j.matchar.2006.01.019
7. [7]
  (7) Shearing, P. R.; lbert, J.; Chater, R. J. Chem. Eng. Sci. 2009,64, 3928. doi: 10.1016/j.ces.2009.05.038
8. [8]
  (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. [9]
  (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. [10]
  (10) Quiblier, J. J. Colloid Interface Sci. 1984, 98, 84.
11. [11]
  (11) Yeong, C. L. Y.; Torquato, S. Phys. Rev. E 1998, 57, 495. doi: 10.1103/PhysRevE.57.495
12. [12]
  (12) Kim, S. H.; Pitsch, H. J. Electrochem. Soc. 2009, 156, B673.
13. [13]
  (13) Wu,W.; Jiang, F. M. Mater. Charact. 2013, 80, 62. doi: 10.1016/j.matchar.2013.03.011
14. [14]
  (14) Bakke, S.; Øren, P. E. J. SPE 1997, 2, 136.
15. [15]
  (15) Stephenson, D. E.;Walker, B. C.; Skelton, C. B.; rzkowski,E. P.; Rowenhorst, D. J.; Wheeler, D. R. J. Electrochem. Soc.2011, 158, A781.
16. [16]
  (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. [17]
  (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. [18]
  (18) Doyle, M.; Newman, J.; Fuller, T. F. J. Electrochem. Soc. 1993,140, 1526. doi: 10.1149/1.2221597
19. [19]
  (19) Das, P. K.; Li, X. G.; Liu, Z. S. Applied Energy 2010, 87, 2785.
20. [20]
  (20) Doyle, M.; Newman, J.; zdz, A. S.; Schmutz, C. N.;Tarascon, J. M. J. Electrochem. Soc. 1996, 143, 1890. doi: 10.1149/1.1836921
21. [21]
  (21) Fuller, T. F.; Doyle, M.; Newman, J. J. Electrochem. Soc. 1994,141, 1. doi: 10.1149/1.2054684
22. [22]
  (22) Fan, D.; White, R. E. J. Electrochem. Soc. 1991, 138, 17. doi: 10.1149/1.2085532
23. [23]
  (23) Patel, K. K.; Paulser, K. M.; Desilvestro, J. J. Power Sources2003, 122, 144. doi: 10.1016/S0378-7753(03)00399-9
24. [24]
  (24) Thovert, J. F.;Wary, F.; Adler, P. M. J. Appl. Phys. 1990, 68,3872. doi: 10.1063/1.346274
25. [25]
  (25) Jiang, F. M.; Sousa, A. C. M. Heat and Mass Transfer 2006, 43,479.
26. [26]
  (26) Shoshany, Y.; Prialnik, D.; Podolak, M. Icarus 2002, 157,219. doi: 10.1006/icar.2002.6815
27. [27]
  (27) Barta, S.; Dieska, P. Kovove Mater. 2002, 40, 99.
28. [28]
  (28) Wang, M.;Wang, K.; Pan, N.; Chen, S. Phys. Rev. E 2007, 75,036702.
29. [29]
  (29) Xuan, Y. M.; Zhao, K.; Li, Q. Heat Mass Transfer 2010, 46,1039. doi: 10.1007/s00231-010-0687-2
30. [30]
  (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. [31]
  (31) Torquato, S. Random Heterogeneous Materials: Microstructure and Macroscopic Properties; Springer Verlag: Berlin, 2002;p 23.
32. [32]
  (32) Zou, Q.; He, X. Phys. Fluids 1997, 9, 1591. doi: 10.1063/1.869307
33. [33]
  (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. [34]
  (34) Ziegler, D. J. Stat. Phys. 1993, 71, 1171. doi: 10.1007/BF01049965
35. [35]
  (35) Hoshen, J.; Kopelman, R. Phys. Rev. B 1976, 14, 3438. doi: 10.1103/PhysRevB.14.3438
36. [36]
  (36) Kiyohara, K.; Sugino, T.; Asaka, K. J. Chem. Phys. 2010, 132,144705. doi: 10.1063/1.3376611
37. [37]
  (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. [38]
  (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. [1]
  Hongwei Ma , Hui Li . Three Methods for Structure Determination from Powder Diffraction Data. University Chemistry, 2024, 39(3): 94-102. doi: 10.3866/PKU.DXHX202310035
2. [2]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
3. [3]
  Haiping Wang . A Streamlined Method for Drawing Lewis Structures Using the Valence State of Outer Atoms. University Chemistry, 2024, 39(8): 383-388. doi: 10.12461/PKU.DXHX202401073
4. [4]
  Feng Liang , Desheng Li , Yuting Jiang , Jiaxin Dong , Dongcheng Liu , Xingcan Shen . Method Exploration and Instrument Innovation for the Experiment of Colloid ζ Potential Measurement by Electrophoresis. University Chemistry, 2024, 39(5): 345-353. doi: 10.3866/PKU.DXHX202312009
5. [5]
  Yuting Zhang , Zhiqian Wang . Methods and Case Studies for In-Depth Learning of the Aldol Reaction Based on Its Reversible Nature. University Chemistry, 2024, 39(7): 377-380. doi: 10.3866/PKU.DXHX202311037
6. [6]
  Sifang Zhang , Yanli Tan , Yu Tao , Jiaoyan Zhao , Haihong Zhu . Exploration and Practice of Ideological and Political Cases in the Course of Chemistry History and Methodology. University Chemistry, 2024, 39(10): 377-388. doi: 10.12461/PKU.DXHX202312067
7. [7]
  Yuyang Xu , Ruying Yang , Yanzhe Zhang , Yandong Liu , Keyi Li , Zehui Wei . Research Progress of Aflatoxins Removal by Modern Optical Methods. University Chemistry, 2024, 39(11): 174-181. doi: 10.12461/PKU.DXHX202402064
8. [8]
  Hongting Yan , Aili Feng , Rongxiu Zhu , Lei Liu , Dongju Zhang . Reexamination of the Iodine-Catalyzed Chlorination Reaction of Chlorobenzene Using Computational Chemistry Methods. University Chemistry, 2025, 40(3): 16-22. doi: 10.12461/PKU.DXHX202403010
9. [9]
  Xingyuan Lu , Yutao Yao , Junjing Gu , Peifeng Su . Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters. University Chemistry, 2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074
10. [10]
  Yu'ang Liu , Yuechao Wu , Junyu Huang , Tao Wang , Xiaohong Liu , Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112
11. [11]
  Jingfeng Lan , Li Wu , Guangnong Lu , Liu Yang , Xiaolong Li , Xiangyang Xu , Yongwen Shen , E Yu . Application of 3E Method in the Negative List Management System in Teaching Laboratory. University Chemistry, 2024, 39(4): 54-61. doi: 10.3866/PKU.DXHX202310130
12. [12]
  Yang Chen , Peng Chen , Yuyang Song , Yuxue Jin , Song Wu . Application of Chemical Transformation Driven Impurity Separation in Experiments Teaching: A Novel Method for Purification of α-Fluorinated Mandelic Acid. University Chemistry, 2024, 39(6): 253-263. doi: 10.3866/PKU.DXHX202310077
13. [13]
  Xueli Mu , Lingli Han , Tao Liu . Quantum Chemical Calculation Study on the E2 Elimination Reaction of Halohydrocarbon: Designing a Computational Chemistry Experiment. University Chemistry, 2025, 40(3): 68-75. doi: 10.12461/PKU.DXHX202404057
14. [14]
  Yifeng Xu , Jiquan Liu , Bin Cui , Yan Li , Gang Xie , Ying Yang . “Xiao Li’s School Adventures: The Working Principles and Safety Risks of Lithium-ion Batteries”. University Chemistry, 2024, 39(9): 259-265. doi: 10.12461/PKU.DXHX202404009
15. [15]
  Siyu Zhang , Kunhong Gu , Bing'an Lu , Junwei Han , Jiang Zhou . Hydrometallurgical Processes on Recycling of Spent Lithium-lon Battery Cathode: Advances and Applications in Sustainable Technologies. Acta Physico-Chimica Sinica, 2024, 40(10): 2309028-. doi: 10.3866/PKU.WHXB202309028
16. [16]
  Jiaxuan Zuo , Kun Zhang , Jing Wang , Xifei Li . 锂离子电池Ni-Co-Mn基正极材料前驱体的形核调控及机制. Acta Physico-Chimica Sinica, 2025, 41(1): 2404042-. doi: 10.3866/PKU.WHXB202404042
17. [17]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
18. [18]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
19. [19]
  Aoyu Huang , Jun Xu , Yu Huang , Gui Chu , Mao Wang , Lili Wang , Yongqi Sun , Zhen Jiang , Xiaobo Zhu . Tailoring Electrode-Electrolyte Interfaces via a Simple Slurry Additive for Stable High-Voltage Lithium-Ion Batteries. Acta Physico-Chimica Sinica, 2025, 41(4): 100037-. doi: 10.3866/PKU.WHXB202408007
20. [20]
  Pei Li , Yuenan Zheng , Zhankai Liu , An-Hui Lu . Boron-Containing MFI Zeolite: Microstructure Control and Its Performance of Propane Oxidative Dehydrogenation. Acta Physico-Chimica Sinica, 2025, 41(4): 100034-. doi: 10.3866/PKU.WHXB202406012

Get Citation

PDF

XML

Metrics

PDF Downloads(601)
Abstract views(641)
HTML views(3)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Reconstruction of LiCoO2 Cathode Microstructure and Prediction of Effective Transport Coefficients

Metrics

通讯作者: 陈斌, bchen63@163.com

Reconstruction of LiCoO₂ Cathode Microstructure and Prediction of Effective Transport Coefficients