Atomistic simulation study of monoclinic Li3V 2(PO4)3 as a cathode material for lithium ion battery: Structure, defect chemistry, lithium ion transport pathway, and dynamics

Journal of Physical Chemistry C

Volumn 116, Issue 48, 2012, Pages 25190-25197

  Lee, Sanghun ^a   Park, Sung Soo ^a  

^a Samsung SDI   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPIC MOBILITY; ANTI-SITE DEFECT; ATOMISTIC SIMULATIONS; CATHODE MATERIALS; CLASSICAL MOLECULAR DYNAMICS; DEFECT CHEMISTRY; EMPIRICAL POTENTIALS; FORMATION ENERGIES; INTRINSIC DEFECTS; ION DIFFUSION; ION MIGRATION; ION MOBILITY; LITHIUM-ION BATTERY; LITHIUM-ION BATTERY CATHODES; LITHIUM-ION TRANSPORT; MIGRATION ENERGY; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURAL CHARACTERISTICS; UNIT-CELL PARAMETERS;

ACTIVATION ENERGY; ANISOTROPY; DEFECTS; DIFFUSION; DYNAMICS; IONS; LITHIUM BATTERIES; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; POINT DEFECTS;

CATHODES;

EID: 84870793418     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp306105g     Document Type: Article

References (76)

1. Hautier, G.; Jain, A.; Ong, S. P.; Kang, B.; Moore, C.; Doe, R.; Ceder, G. Chem. Mater. 2011, 23, 3495-3508, and references therein.
2. Islam, M. S.; Dominko, R.; Masquelier, C.; Sirisopanaporn, C.; Armstrong, A. R.; Bruce, P. G. J. Mater. Chem. 2011, 21, 9811-9818, and references therein.
3. Okada, S.; Ueno, M.; Uebou, Y.; Yamaki, J. J. Power Sources 2005, 146, 565-569
4. Ellis, B. L.; Makahnouk, W. R. M.; Makimura, Y.; Toghill, K.; Nazar, L. F. Nat. Mater. 2009, 6, 749-753
5. Recham, N.; Chotard, J. N.; Dupont, L.; Delacourt, C.; Walker, W.; Armand, M.; Tarascon, J. M. Nat. Mater. 2010, 9, 68-74
6. Padhi, A.; Nanjundaswamy, K.; Goodenough, J. J. Electrochem. Soc. 1997, 144, 1188-1194
7. Chung, S. Y.; Bloking, J. T.; Chiang, Y. M. Nat. Mater. 2002, 1, 123-128
8. Kim, J.; Seo, D. H.; Kim, S. W.; Park, Y. U.; Kang, K. Chem. Commun. 2010, 46, 1305-1307
9. Huang, H.; Yin, S.-C.; Kerr, T.; Taylor, N.; Nazar, L. F. Adv. Mater. 2002, 14, 1525-1528
10. Morcrette, M.; Leriche, J.-B.; Patoux, S.; Wurm, C.; Masquelier, C. Electrochem. Solid-State Lett. 2003, 6, A80-A84
11. Morgan, D.; Ceder, G.; Saïdi, M. Y.; Barker, J.; Swoyer, J.; Huang, H.; Adamson, G. Chem. Mater. 2002, 14, 4684-4693
12. Saïdi, M. Y.; Barker, J.; Huang, H.; Swoyer, J. L.; Adamson, G. Electrochem. Solid-State Lett. 2002, 5, A149-A151
13. Ohkawa, H.; Yoshida, K.; Saito, M.; Uematsu, K.; Toda, K.; Sato, M. Chem. Lett. 1999, 28, 1017-1018
14. Masquelier, C.; Wurm, C.; Rodriguez-Carvajal, J.; Gaubicher, J.; Nazar, L. F. Chem. Mater. 2000, 12, 525-532
15. Gaubicher, J.; Goward, G.; Wurm, C.; Masquelier, C.; Nazar, L. F. Chem. Mater. 2000, 12, 3240-3242
16. Yin, S.-C.; Grondey, H.; Strobel, P.; Huang, H.; Nazar, L. F. J. Am. Chem. Soc. 2003, 125, 326-327
17. Yin, S.-C.; Grondey, H.; Strobel, P.; Anne, M.; Nazar, L. F. J. Am. Chem. Soc. 2003, 125, 10402-10411
18. Chang, C.; Xiang, J.; Shi, X.; Han, X.; Yuan, L.; Sun, J. Electrochim. Acta 2008, 53, 2232-2237
19. Chen, Z.; Dai, C.; Wu, G.; Nelson, M.; Hu, X.; Zhang, R.; Liu, J.; Xia, J. Electrochim. Acta 2010, 55, 8595-8599
20. Chen, Q.; Wang, J.; Tang, Z.; He, W.; Shao, H.; Zhang, J. Electrochim. Acta 2007, 52, 5251-5257
21. Fu, P.; Zhao, Y.; An, X.; Dong, Y.; Hou, X. Electrochim. Acta 2007, 52, 5281-5285
22. Li, Y.; Zhou, Z.; Ren, M.; Gao, X.; Yan, J. Electrochim. Acta 2006, 51, 6498-6502
23. Yuan, W.; Yan, J.; Tang, Z.; Sha, O.; Wang, J.; Mao, W.; Ma, L. J. Power Sources 2012, 201, 301-306
24. Fu, P.; Zhao, Y.; Dong, Y.; An, X.; Shen, G. J. Power Sources 2006, 162, 651-657
25. Wang, L.; Zhou, X.; Guo, Y. J. Power Sources 2010, 195, 2844-2850
26. Zhou, X.; Liu, Y.; Guo, Y. Electrochim. Acta 2009, 54, 2253-2258
27. Ko, Y. N.; Koo, H. Y.; Kim, J. H.; Yi, J. H.; Kang, Y. C.; Lee, J.-H. J. Power Sources 2011, 196, 6682-6687
28. Sun, C.; Rajasekhara, S.; Dong, Y.; Goodenough, J. B. ACS Appl. Mater. Interfaces 2011, 3, 3772-3776
29. Wang, L.; Jiang, X.; Li, X.; Pi, X.; Ren, Y.; Wu, F. Electrochim. Acta 2010, 55, 5057-5062
30. Zhang, X.; Guo, H.; Li, X.; Wang, Z.; Wu, L. Electrochim. Acta 2012, 64, 65-70
31. Liu, H.; Gao, P.; Fang, J.; Yang, G. Chem. Commun. 2011, 47, 9110-9112
32. Qiao, Y. Q.; Tu, J. P.; Mai, Y. J.; Cheng, L. J.; Wang, X. L.; Gu, C. D. J. Alloys Compd. 2011, 509, 7181-7185
33. Ai, D.; Liu, K.; Lu, Z.; Zou, M.; Zeng, D.; Ma, J. Electrochim. Acta 2011, 56, 2823-2827
34. Barker, J.; Gover, R. K. B.; Burns, P.; Bryan, A. J. Electrochem. Soc. 2007, 154, A307-A313
35. Cho, A. R.; Son, J. N.; Aravindan, V.; Kim, H.; Kang, K. S.; Yoon, W. S.; Kim, W. S.; Lee, Y. S. J. Mater. Chem. 2012, 22, 6556-6560
36. Bini, M.; Ferrari, S.; Capsoni, D.; Massarotti, V. Electrochim. Acta 2011, 56, 2648-2655
37. Chen, Q.; Qiao, X.; Wang, Y.; Zhang, T.; Peng, C.; Yin, W.; Liu, L. J. Power Sources 2012, 201, 267-273
38. Kuang, Q.; Zhao, Y.; Liang, Z. J. Power Sources 2011, 196, 10169-10175
39. Dai, C.; Chen, Z.; Jin, H.; Hu, X. J. Power Sources 2010, 195, 5775-5779
40. Huang, J. S.; Yang, L.; Liu, K. Y.; Tang, Y. F. J. Power Sources 2010, 195, 5013-5018
41. Dong, Y. Z.; Zhao, Y. M.; Duan, H. J. Electroanal. Chem. 2011, 660, 14-21
42. Kuang, Q.; Zhao, Y.; An, X.; Liu, J.; Dong, Y.; Chen, L. Electrochim. Acta 2010, 55, 1575-1581
43. Ren, M.; Zhou, Z.; Li, Y.; Gao, X. P.; Yan, J. J. Power Sources 2006, 162, 1357-1362
44. Yang, S. Y.; Zhang, S.; Fu, B. L.; Wu, Q.; Liu, F. L.; Deng, C. J. Solid State Electrochem. 2011, 15, 2633-2638
45. Deng, C.; Zhang, S.; Yang, S. Y.; Gao, Y.; Wu, B.; Ma, L.; Fu, B. L.; Wu, Q.; Liu, F. L. J. Phys. Chem. C 2011, 115, 15048-15056
46. Zhang, L.-L.; Zhang, X.; Sun, Y.-M.; Luo, W.; Hu, X.-L.; Wu, X.-J.; Huang, Y.-H. J. Electrochem. Soc. 2011, 158, A924-A929
47. Du, X.; He, W.; Zhang, X.; Yue, Y.; Liu, H.; Zhang, X.; Min, D.; Ge, X.; Du, Y. J. Mater. Chem. 2012, 22, 5960-5969
48. Zhang, X.; Liu, S.; Huang, K.; Zhuang, S.; Guo, J.; Wu, T.; Cheng, P. J. Solid State Electrochem. 2012, 16, 937-944
49. Liu, H.; Cheng, C.; Huang, X.; Li, J. Electrochim. Acta 2010, 55, 8461-8465
50. Qiao, Y. Q.; Wang, X. L.; Mai, Y. J.; Xiang, J. Y.; Zhang, D.; Gu, C. D.; Tu, J. P. J. Power Sources 2011, 196, 8706-8709
51. Ren, M. M.; Zhou, Z.; Gao, X. P.; Peng, W. X.; Wei, J. P. J. Phys. Chem. C 2008, 112, 5689-5693
52. Wang, C.; Liu, H.; Yang, W. J. Mater. Chem. 2012, 22, 5281-5285
53. Wang, L.; Zhang, L.-C.; Lieberwirth, I.; Xu, H.-W.; Chen, C.-H. Electrochem. Commun. 2010, 12, 52-55
54. Zhai, J.; Zhao, M.; Wang, D.; Qiao, Y. J. Alloys Compd. 2010, 502, 401-406
55. Nagamine, K.; Honma, T.; Komatsu, T. J. Power Sources 2011, 196, 9618-9624
56. Cahill, L. S.; Chapman, R. P.; Britten, J. F.; Goward, G. R. J. Phys. Chem. B 2006, 110, 7171-7177
57. Cahill, L. S.; Kirby, C. W.; Goward, G. R. J. Phys. Chem. C 2008, 112, 2215-2221
58. Meng, Y. S.; Arroyo-de Dompablo, M. E. Energy Environ. Sci. 2009, 2, 589-609, and references therein.
59. Islam, M. S. Philos. Trans. R. Soc. A 2010, 368, 3255-3267 and references therein.
60. Ammundsen, B.; Rozière, J.; Islam, M. S. J. Phys. Chem. B 1997, 101, 8156-8163
61. Islam, M. S.; Driscoll, D. J.; Fisher, C. A. J.; Slater, P. R. Chem. Mater. 2005, 17, 5085-5092
62. Fisher, C. A. J.; Prieto, V. M. H.; Islam, M. S. Chem. Mater. 2008, 20, 5907-5915
63. Gardiner, G. R.; Islam, M. S. Chem. Mater. 2010, 22, 1242-1248
64. Kuganathan, N.; Islam, M. S. Chem. Mater. 2009, 21, 5196-5202
65. Armstrong, A. R.; Kuganathan, N.; Islam, M. S.; Bruce, P. G. J. Am. Chem. Soc. 2011, 133, 13031-13035
66. Tripathi, R.; Gardiner, G. R.; Islam, M. S.; Nazar, L. F. Chem. Mater. 2011, 23, 2278-2284
67. Lee, S.; Park, S. S. J. Phys. Chem. C 2012, 116, 6484-6489
68. Lee, S.; Park, S. S. Chem. Mater. 2012, 24, 3550-3557
69. Gale, J. D.; Rohl, A. L. Mol. Simul. 2003, 29, 291-341
70. http://accelrys.com/products/materials-studio.
71. Mott, N. F.; Littleton, M. J. Trans. Faraday Soc. 1938, 34, 485-499
72. Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52-57
73. Johari, P.; Qi, Y.; Shenoy, V. B. Nano Lett. 2011, 11, 5494-5500
74. Fahmy, A. A.; Hurt, C. J. Polym. Compos. 1980, 1, 77-80
75. Rui, X. H.; Yesibolati, N.; Li, S. R.; Yuan, C. C.; Chen, C. H. Solid State Ionics 2011, 187, 58-63
76. Malik, R.; Burch, D.; Bazant, M.; Ceder, G. Nano Lett. 2010, 10, 4123-4127