石墨烯和硼氮类石墨烯对LiFePO4表面结构的改进及其电导的促进作用

doi:10.3866/PKU.WHXB201304232

Abstract

Abstract:

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.

Key words: LiFePO₄, Graphene, Graphene-like B-C-N, Density of states, Density functional theory

MSC2000:

O641

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 Phys. -Chim. Sin., 2013, 29(08): 1666-1672.

References

(1) Padhi, A. K.; Nanjundaswamy, K. S.; Goodenough, J. B.J. Electrochem. Soc. 1997, 144 (4), 1188. doi: 10.1149/1.1837571
(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) 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) 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) Ravet, N.; Goodenough, J. B.; Besner, S.; Simoneau, M.;Hovington, P.; Armand, M. Proceedings of the 196th ECSMeeting, Honolulu, Oct. 1999; pp 17-22.
(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) Sun, C.W.; Rajasekhara, S.; Goodenough, J. B.; Zhou, F. J. Am. Chem. Soc. 2011, 133 (7), 2132. doi: 10.1021/ja1110464
(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) Chen, Z. H.; Dahn, J. R. J. Electrochem. Soc. 2002, 149 (9),A1184.
(10) Yuan, L. X.;Wang, Z. H.; Zhang,W. X.; Hu, X. L.; Chen, J. T.;Huang, Y. H.; Goodenough, J. B. Energy Environ. Sci. 2011, 4 (2), 269. doi: 10.1039/c0ee00029a
(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) Nishimura, S.; Kobayashi, G.; Ohoyama, K.; Kanno, R.;Yashima, M.; Yamada, A. Nat. Mater. 2008, 7 (9), 707.doi: 10.1038/nmat2251
(13) Fisher, C. A. J.; Islam, M. S. J. Mater. Chem. 2008, 18 (11),1209. doi: 10.1039/b715935h
(14) Wang, L.; Zhou, F.; Meng, Y. S.; Ceder, G. Phys. Rev. B 2007,76 (16), 165435. doi: 10.1103/PhysRevB.76.165435
(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) Dokko, K.; Koizumi, S.; Kanamura, K. Chem. Lett. 2006, 35 (3), 338. doi: 10.1246/cl.2006.338
(17) Chen, G. Y.; Song, X. Y.; Richardson, T. J. Electrochem. Solid- State Lett. 2006, 9 (6), A295.
(18) Zaghib, K.; Mauger, A.; Gendron, F.; Julien, C. M. Chem. Mater. 2008, 20 (2), 462. doi: 10.1021/cm7027993
(19) Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6 (1), 15.doi: 10.1016/0927-0256(96)00008-0
(20) Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54 (16), 11169.doi: 10.1103/PhysRevB.54.11169
(21) Blöchl, P. E. Phys. Rev. B 1994, 50 (24), 17953. doi: 10.1103/PhysRevB.50.17953
(22) Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59 (3), 1758.doi: 10.1103/PhysRevB.59.1758
(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) Vosko, S. H.;Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58 (8),1200. doi: 10.1139/p80-159
(25) Zhou, F.; Cococcioni, M.; Kang, K.; Ceder, G. Electrochem. Commun. 2004, 6 (11), 1144. doi: 10.1016/j.elecom.2004.09.007
(26) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13 (12), 5188.doi: 10.1103/PhysRevB.13.5188
(27) Hoang, K.; Johannes, M. Chem. Mater. 2011, 23 (11), 3003.doi: 10.1021/cm200725j
(28) Maxisch, T.; Ceder, G. Phys. Rev. B 2006, 73 (17), 174112.doi: 10.1103/PhysRevB.73.174112
(29) Rousse, G.; Rodriguez-Carvajal, J.; Patoux, S.; Masquelier, C.Chem. Mater. 2003, 15 (21), 4082. doi: 10.1021/cm0300462
(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) 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) 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) 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

[1]	Ruojuan Liu, Bingzhi Liu, Jingyu Sun, Zhongfan Liu. Gaseous-Promotor-Assisted Direct Growth of Graphene on Insulating Substrates: Progress and Prospects [J]. Acta Phys. -Chim. Sin., 2023, 39(1): 2111011-0.
[2]	Wenqian He, Ya Di, Nan Jiang, Zunfeng Liu, Yongsheng Chen. Graphene-Oxide Seeds Nucleate Strong and Tough Hydrogel-Based Artificial Spider Silk [J]. Acta Phys. -Chim. Sin., 2022, 38(9): 2204059-.
[3]	Hanqing Liu, Feng Zhou, Xiaoyu Shi, Quan Shi, Zhong-Shuai Wu. Recent Advances and Prospects of Graphene-Based Fibers for Application in Energy Storage Devices [J]. Acta Phys. -Chim. Sin., 2022, 38(9): 2204017-.
[4]	Zhou Xia, Yuanlong Shao. Wet Spinning Assembled Graphene Fiber: Processing, Structure, Property, and Smart Applications [J]. Acta Phys. -Chim. Sin., 2022, 38(9): 2103046-.
[5]	Wenya He, Huhu Cheng, Liangti Qu. Progress on Carbonene Fibers for Energy Devices [J]. Acta Phys. -Chim. Sin., 2022, 38(9): 2203004-.
[6]	Ruoning Li, Xue Zhang, Na Xue, Jie Li, Tianhao Wu, Zhen Xu, Yifan Wang, Na Li, Hao Tang, Shimin Hou, Yongfeng Wang. Hierarchical Self-Assembly of Ag-Coordinated Motifs on Ag(111) [J]. Acta Phys. -Chim. Sin., 2022, 38(8): 2011060-.
[7]	Jingsong Peng, Qunfeng Cheng. Nacre-Inspired Graphene-based Multifunctional Nanocomposites [J]. Acta Phys. -Chim. Sin., 2022, 38(5): 2005006-.
[8]	Haoran Lu, Yaqing Wei, Run Long. Charge Localization Induced by Nanopore Defects in Monolayer Black Phosphorus for Suppressing Nonradiative Electron-Hole Recombination through Time-Domain Simulation [J]. Acta Phys. -Chim. Sin., 2022, 38(5): 2006064-.
[9]	Zheng Bo, Jing Kong, Huachao Yang, Zhouwei Zheng, Pengpeng Chen, Jianhua Yan, Kefa Cen. Ultra-Low-Temperature Supercapacitor Based on Holey Graphene and Mixed-Solvent Organic Electrolyte [J]. Acta Phys. -Chim. Sin., 2022, 38(4): 2005054-.
[10]	Henan Mao, Xiaogong Wang. Key Factors Affecting Rheological Behavior of High-Concentration Graphene Oxide Dispersions and Population Balance Equation Model Analysis [J]. Acta Phys. -Chim. Sin., 2022, 38(4): 2004025-.
[11]	Yishun Yang, Min Zhou, Yanxia Xing. Symmetry-Dependent Transport Properties of γ-Graphyne-based Molecular Magnetic Tunnel Junctions [J]. Acta Phys. -Chim. Sin., 2022, 38(4): 2003004-.
[12]	Shiyi Tang, Gaotian Lu, Yi Su, Guang Wang, Xuanzhang Li, Guangqi Zhang, Yang Wei, Yuegang Zhang. Raman Mapping of Lithiation Process on Graphene [J]. Acta Phys. -Chim. Sin., 2022, 38(3): 2001007-.
[13]	Yi Cheng, Kun Wang, Yue Qi, Zhongfan Liu. Chemical Vapor Deposition Method for Graphene Fiber Materials [J]. Acta Phys. -Chim. Sin., 2022, 38(2): 2006046-.
[14]	Bei Jiang, Jingyu Sun, Zhongfan Liu. Synthesis of Graphene Wafers: from Lab to Fab [J]. Acta Phys. -Chim. Sin., 2022, 38(2): 2007068-.
[15]	Mengdi Zhang, Bei Chen, Mingbo Wu. Research Progress in Graphene as Sulfur Hosts in Lithium-Sulfur Batteries [J]. Acta Phys. -Chim. Sin., 2022, 38(2): 2101001-.

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

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

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

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

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