Citation: SUN Chao, YAN Liu-Ming, YUE Bao-Hua. Improvement of Surface Structure and Enhancement of Conductivity of LiFePO₄ Surface by Graphene and Graphene-Like B-C-N Coating[J]. Acta Physico-Chimica Sinica, ;2013, 29(08): 1666-1672. doi: 10.3866/PKU.WHXB201304232 shu

Improvement of Surface Structure and Enhancement of Conductivity of LiFePO₄ Surface by Graphene and Graphene-Like B-C-N Coating

1.
Department of Chemistry, College of Sciences, Shanghai University Shanghai 200444, P. R. China

Received Date: 29 January 2013
Available Online: 23 April 2013
Fund Project: 国家自然科学基金项目(21073118) (21073118) 上海市教育委员会科研创新项目(13ZZ078) (13ZZ078) 上海市重点学科计划(J50101) (J50101)

Density functional theory calculations are used to investigate the surface structure and electric conductivity of the (010) surface of LiFePO₄ coated with graphene or graphene-like B-C-N. The calculations indicate that the interaction between the coating and LiFePO₄ (010) surface improves the electric conductivity of the LiFePO₄ (010) surface. The band gap decreases from 3.3 to 2.1 eV when the LiFePO₄ (010) surface is coated with graphene. When the LiFePO₄ (010) surface is coated with graphene-like B-C-N, the valence band maximum and conduction band minimum are still dominated by Fe-3d orbitals; however, two in-gap states with an interval of 0.6 eV appear in the band gap, which are attributed to the bonding interaction between graphene-like B-C-N and the LiFePO₄ (010) surface.
- LiFePO₄,
- Graphene,
- Graphene-like B-C-N,
- Density of states,
- Density functional theory
1. [1]
  
  (1) Padhi, A. K.; Nanjundaswamy, K. S.; odenough, J. B.J. Electrochem. Soc. 1997, 144 (4), 1188. doi: 10.1149/1.1837571
2. [2]
  (2) Delacourt, C.; Laffont, L.; Bouchet, R.;Wurm, C.; Leriche, J.B.; Morcrette, M.; Tarascon, J. M.; Masquelier, C.J. Electrochem. Soc. 2005, 152 (5), A913.
3. [3]
  (3) Chu, D. B.; Li, Y.; Song, Q.; Zhou, Y. Acta Phys. -Chim. Sin.2011, 27 (8), 1863. [褚道葆, 李艳, 宋奇, 周莹. 物理化学学报, 2011, 27 (8), 1863.] doi: 10.3866/PKU.WHXB20110807
4. [4]
  (4) Yu, H. M.; Zheng,W.; Cao, G. S.; Zhao, X. B. Acta Phys. -Chim. Sin. 2009, 25 (11), 2186. [余红明, 郑威, 曹高劭, 赵新兵.物理化学学报, 2009, 25 (11), 2186.] doi: 10.3866/PKU.WHXB20091113
5. [5]
  (5) Ravet, N.; odenough, J. B.; Besner, S.; Simoneau, M.;Hovington, P.; Armand, M. Proceedings of the 196th ECSMeeting, Honolulu, Oct. 1999; pp 17-22.
6. [6]
  (6) Xu, K.; Shen, L. F.; Mi, C. H.; Zhang, X. G. Acta Phys. -Chim. Sin. 2012, 28 (1), 105. [徐科, 申来法, 米常焕, 张校刚.物理化学学报, 2012, 28 (1), 105.] doi: 10.3866/PKU.WHXB201228105
7. [7]
  (7) Sun, C.W.; Rajasekhara, S.; odenough, J. B.; Zhou, F. J. Am. Chem. Soc. 2011, 133 (7), 2132. doi: 10.1021/ja1110464
8. [8]
  (8) Lepage, D.; Michot, C.; Liang, G. X.; Gauthier, M.; Schougaard,S. B. Angew. Chem. Int. Edit. 2011, 50 (30), 6884. doi: 10.1002/anie.201101661
9. [9]
  (9) Chen, Z. H.; Dahn, J. R. J. Electrochem. Soc. 2002, 149 (9),A1184.
10. [10]
  (10) Yuan, L. X.;Wang, Z. H.; Zhang,W. X.; Hu, X. L.; Chen, J. T.;Huang, Y. H.; odenough, J. B. Energy Environ. Sci. 2011, 4 (2), 269. doi: 10.1039/c0ee00029a
11. [11]
  (11) Ouyang, C. Y.; Shi, S. Q.;Wang, Z. X.; Huang, X. J.; Chen, L.Q. Phys. Rev. B 2004, 69 (10), 104303. doi: 10.1103/PhysRevB.69.104303
12. [12]
  (12) Nishimura, S.; Kobayashi, G.; Ohoyama, K.; Kanno, R.;Yashima, M.; Yamada, A. Nat. Mater. 2008, 7 (9), 707.doi: 10.1038/nmat2251
13. [13]
  (13) Fisher, C. A. J.; Islam, M. S. J. Mater. Chem. 2008, 18 (11),1209. doi: 10.1039/b715935h
14. [14]
  (14) Wang, L.; Zhou, F.; Meng, Y. S.; Ceder, G. Phys. Rev. B 2007,76 (16), 165435. doi: 10.1103/PhysRevB.76.165435
15. [15]
  (15) Yang, S. F.; Zavalij, P. Y.; Whittingham, M. S. Electrochem. Commun. 2001, 3 (9), 505. doi: 10.1016/S1388-2481(01)00200-4
16. [16]
  (16) Dokko, K.; Koizumi, S.; Kanamura, K. Chem. Lett. 2006, 35 (3), 338. doi: 10.1246/cl.2006.338
17. [17]
  (17) Chen, G. Y.; Song, X. Y.; Richardson, T. J. Electrochem. Solid- State Lett. 2006, 9 (6), A295.
18. [18]
  (18) Zaghib, K.; Mauger, A.; Gendron, F.; Julien, C. M. Chem. Mater. 2008, 20 (2), 462. doi: 10.1021/cm7027993
19. [19]
  (19) Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6 (1), 15.doi: 10.1016/0927-0256(96)00008-0
20. [20]
  (20) Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54 (16), 11169.doi: 10.1103/PhysRevB.54.11169
21. [21]
  (21) Blöchl, P. E. Phys. Rev. B 1994, 50 (24), 17953. doi: 10.1103/PhysRevB.50.17953
22. [22]
  (22) Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59 (3), 1758.doi: 10.1103/PhysRevB.59.1758
23. [23]
  (23) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.;Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992,46 (11), 6671. doi: 10.1103/PhysRevB.46.6671
24. [24]
  (24) Vosko, S. H.;Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58 (8),1200. doi: 10.1139/p80-159
25. [25]
  (25) Zhou, F.; Cococcioni, M.; Kang, K.; Ceder, G. Electrochem. Commun. 2004, 6 (11), 1144. doi: 10.1016/j.elecom.2004.09.007
26. [26]
  (26) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13 (12), 5188.doi: 10.1103/PhysRevB.13.5188
27. [27]
  (27) Hoang, K.; Johannes, M. Chem. Mater. 2011, 23 (11), 3003.doi: 10.1021/cm200725j
28. [28]
  (28) Maxisch, T.; Ceder, G. Phys. Rev. B 2006, 73 (17), 174112.doi: 10.1103/PhysRevB.73.174112
29. [29]
  (29) Rousse, G.; Rodriguez-Carvajal, J.; Patoux, S.; Masquelier, C.Chem. Mater. 2003, 15 (21), 4082. doi: 10.1021/cm0300462
30. [30]
  (30) Ouyang, X.; Lei, M.; Shi, S.; Luo, C.; Liu, D.; Jiang, D.; Ye, Z.;Lei, M. J. Alloy. Compd. 2009, 476 (1), 462. doi: 10.1016/j.jallcom.2008.09.028
31. [31]
  (31) Oh, S.W.; Huang, Z. D.; Zhang, B. A.; Yu, Y.; He, Y. B.; Kim, J.K. J. Mater. Chem. 2012, 22 (33), 17215. doi: 10.1039/c2jm33615d
32. [32]
  (32) Wang, B.;Wang, D. L.;Wang, Q. M.; Liu, T. F.; Guo, C. F.;Zhao, X. S. J. Mater. Chem. A 2013, 1 (1), 135. doi: 10.1039/c2ta00106c
33. [33]
  (33) Yang, J. L.;Wang, J. J.; Li, X. F.;Wang, D. N.; Liu, J.; Liang, G.X.; Gauthier, M.; Li, Y. L.; Geng, D. S.; Li, R. Y.; Sun, X. L.J. Mater. Chem. 2012, 22 (15), 7537. doi: 10.1039/c2jm30380a
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Improvement of Surface Structure and Enhancement of Conductivity of LiFePO4 Surface by Graphene and Graphene-Like B-C-N Coating

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通讯作者: 陈斌, bchen63@163.com

Improvement of Surface Structure and Enhancement of Conductivity of LiFePO₄ Surface by Graphene and Graphene-Like B-C-N Coating