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First principles studies on the electronics structures of (Li1−x Me x )FePO4 (Me=Na and Be)

  • Article
  • Materials Science
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Chinese Science Bulletin

Abstract

Based on density functional theory (DFT) of the first-principle for cathode materials of lithium ion battery, the electronic structures of (Li1−x Me x )FePO4 (Me=Na and Be, x=0–0.40) are calculated by plane wave pseudo-potential method using Cambridge serial total energy package (CASTEP) program. The calculated results show that Li-site doping can improve the electronic conductivity enormously. Doping with Na has a noticeable effect on improving its electrical conductivity. However, serious structural distortion will occur when its doping density is beyond 0.25. In view of this, the best density of doping Na is less than 0.25. Doping with Be has an inconspicuous effect on increasing its electrical conductivity and has good cyclical stability, but it cannot achieve as good results as when it is doped with Na. Therefore we cannot find a middle ground between the two proposals. Considering cost and environmental protection, it is ideal to choose Na. So this method gives a reasonable prediction to the improvement of electronic conductivity through Li-site doping in LiFePO4 material.

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References

  1. Kang K, Meng Y S, Breger J, et al. Electrodes with high power and high capacity for rechargeable lithium batteries. Science, 2006, 311: 977–980

    Article  Google Scholar 

  2. Taberna P L, Mitra S, Poizot P, et al. High rate capabilities Fe3O4-based Cu nano-architectured electrodes for lithium-ion battery applications. Nat Mater, 2006, 5: 567–570

    Article  Google Scholar 

  3. Huang Z W, Hu S J, Hou X H, et al. Dead lithium phase investigation of Sn-Zn alloy as anode materials for lithium ion battery. Chinese Sci Bull, 2009, 54: 1003–1008

    Article  Google Scholar 

  4. Sun Y H, Liu D Q, Yu J, et al. Synthesis and electrochemical proper ties of Ti-doped nonstoichiometric LiFePO4 for lithium-ion battery application. Chin J Inorg Chem, 2006, 22: 1711–1714

    Google Scholar 

  5. Park J S, Lee K T, Lee K S. Effect of Fe2P in LiFePO4/Fe2P composite on electrochemical properties synthesized by MA and control of heat condition. Rare Metals, 2006, 25: 179–183

    Article  Google Scholar 

  6. Kang B, Ceder G. Battery materials for ultrafast charging and discharging. Nature, 2009, 458: 190–193

    Article  Google Scholar 

  7. Hu G R, Gao X G, Peng Z D, et al. Synthetic LiFePO4/C without using inert gas. Chin Chem Lett, 2007, 18: 337–340

    Article  Google Scholar 

  8. Tang Z Y, Ru Y L. Effects of different carbon source on the performance of LiFePO4/C composite cathode material. Acta Chim Sin, 2005, 63: 1500–1504

    Google Scholar 

  9. Luo S H, Tang Z L, Lu J B, et al. A novel synthetic route for LiFePO4/C cathode materials by addition of starch for lithium ion batteries. Chin Chem Lett, 2007, 18: 237–240

    Article  Google Scholar 

  10. Hou X H, Hu S J, Li W S, et al. Ab initio study of the effects of Ag/Mn doped on the electronic structure of LiFePO4. Chinese Sci Bull, 2008, 53: 1763–1767

    Article  Google Scholar 

  11. Ouyang C Y, Wang D Y, Shi S Q, et al. First principles study on NaxLi1−x FePO4 as cathode material for rechargeable lithium batteries. Chin Phys Lett, 2006, 23: 61–64

    Article  Google Scholar 

  12. Shi S Q, Liu L J, Ouyang C Y, et al. Enhancement of electronic conductivity of LiFePO4 by Cr doping and its identification by first-principles calculations. Phys Rev B, 2003, 68: 195108–195112

    Article  Google Scholar 

  13. Ceder G, Chiang Y M, Sadoway D R, et al. Identification of cathode materials for lithium batteries guided by first-principles calculations. Nature, 1998, 392: 694–696

    Article  Google Scholar 

  14. Wolverton C, Zunger A. First-principles prediction of vacancy order-disorder and intercalation battery voltages in LixCoO2. Phys Rev Lett, 1998, 81: 606–609

    Article  Google Scholar 

  15. Hou X H, Hu S J, Li W S, et al. The investigation of lithiation/delithiation mechanism in lithium-tin alloy for anode materials (in Chinese). Acta Phys Sin, 2008, 17: 3422–3427

    Google Scholar 

  16. Xu Y N, Chung S Y, Bloking J T, et al. Electronic structure and electrical conductivity of undoped LiFePO4. Electrochem Solid-State Lett, 2004 A, 7: 131–134

    Article  Google Scholar 

  17. Tang P, Holzwarth N A W. Electronic structure of FePO4, LiFePO4, and related materials. Phys Rev B, 2003, 68: 165107–165113

    Article  Google Scholar 

  18. Andersson A S, Kalska B, Haggstrom L. Lithium extraction/insertion in LiFePO4: An X-ray diffraction and mössbauer spectroscopy study. Solid State Ionics, 2000, 130: 41–52

    Article  Google Scholar 

  19. Shi S Q, Ouyang C Y, Xiong Z H, et al. First-principles investigation of the structural, magnetic, and electronic properties of olivine LiFePO4. Phys Rev B, 2005, 71: 144404–144409

    Article  Google Scholar 

  20. Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B, 1990, 41: 7892–7895

    Article  Google Scholar 

  21. Perdew J P, Chevary J A, Vosko S H, et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys Rev B, 1992, 46: 6671–6687

    Article  Google Scholar 

  22. Huang K, Han R Q. Solid State Physics (in Chinese). Beijing: Higher Education Press, 1998

    Google Scholar 

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Authors and Affiliations

  1. School of Physics & Telecommunication Engineering, South China Normal University, Guangzhou, 510006, China

    XianHua Hou & SheJun Hu

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  1. XianHua Hou
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  2. SheJun Hu
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Correspondence to XianHua Hou.

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Hou, X., Hu, S. First principles studies on the electronics structures of (Li1−x Me x )FePO4 (Me=Na and Be). Chin. Sci. Bull. 55, 3222–3227 (2010). https://doi.org/10.1007/s11434-010-3025-7

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  • DOI: https://doi.org/10.1007/s11434-010-3025-7

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