DOI QR코드

DOI QR Code

Na-Ion Anode Based on Na(Li,Ti)O2 System: Effects of Mg Addition

  • Kim, Soo Hwa ;
  • Bae, Dong-Sik ;
  • Kim, Chang-Sam ;
  • Lee, June Gunn
  • Received : 2016.03.02
  • Accepted : 2016.05.18
  • Published : 2016.05.31

Abstract

This study involves enhancing the performance of the $Na(Li,Ti)O_2$ system as an Na-ion battery anode with the addition of Mg, which partially replaces Li ions. We perform both computational and experimental approaches to achieve a higher reversible capacity and a faster transport of Na ions for the devised system. Computational results indicate that the $Na(Li,Mg,Ti)O_2$ system can provide a lower-barrier path for Na-ion diffusion than can a system without the addition of Mg. Experimentally, we synthesize various $Na_z(Li_y,Mg_x,Ti)O_2$ systems and evaluate their electrochemical characteristics. In agreement with the theoretical study, Mg addition to such systems improves general cell performance. For example, the prepared $Na_{0.646}(Li_{0.207}Mg_{0.013}Ti_{0.78})O_2$ system displays an increase in reversible capacity of 8.5% and in rate performance of 13.5%, compared to those characteristics of a system without the addition of Mg. Computational results indicate that these improvements can be attributed to the slight widening of the Na-$O_6$ layer in the presence of Mg in the $(Li,Ti)O_6$ layer.

Keywords

Sodium-ion battery;P2 phase;Mg substitution;DFT;Barrier energy

References

  1. B. Dunn, H. Kamath, and J. Tarascon, "Electrical Energy Storage for the Grid: A Battery of Choices," Science, 334 928-35 (2011). https://doi.org/10.1126/science.1212741
  2. C. D. Wessells, R. A. Huggins, and Y. Cui, "Copper Hexacyanoferrate Battery Electrodes with Long Cycle Life and High Power," Nat. Commun., 2 550 (2011). https://doi.org/10.1038/ncomms1563
  3. M. Pasta, C. D. Wessells, R. A. Huggins, and Y. Cui, "A High-Rate and Long Cycle Life Aqueous Electrolyte Battery for Grid-Scale Energy Storage," Nat. Commum., 3 1149 (2012). https://doi.org/10.1038/ncomms2139
  4. M. Armand and J. M. Tarascon, "Building Better Batteries," Nature, 451 652-57 (2008). https://doi.org/10.1038/451652a
  5. L. Suo, Y.-S. Hu, H. Li, M. Armand, and L. Chen, "A New Class If Solvent-In-Salt Electrolyte for High-Energy Rechargeable Metallic Lithium Batteries," Nat. Commun., 4 1481 (2013). https://doi.org/10.1038/ncomms2513
  6. B. L. Ellis, W. R. M. Makahnouk, Y. Makimura, K. Toghill, and L. F. Nazar, "A multifunctional 3.5V Ion-Based Phosphate Cathode for Rechargeable Batteries," Nat. Mater., 6 749-53 (2007). https://doi.org/10.1038/nmat2007
  7. S.-W. Kim, D.-H. Seo, X. Ma, G. Ceder, and K. Kang, "Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries," Adv. Energy Mater., 2 710-21 (2012). https://doi.org/10.1002/aenm.201200026
  8. A. Hayashi, K. Noi, A. Sakuda, and M. Tatsumisago, "Superionic Glass-Ceramic Electrolytes for Room-Temperature Rechargeable Sodium Batteries," Nat. Commum., 3 856 (2012). https://doi.org/10.1038/ncomms1843
  9. M. D. Slater, D. Kim, E. Lee, and C. S. Johnson, "Sodium-Ion Batteries," Adv. Funct. Mater., 23 [8] 947-58 (2013). https://doi.org/10.1002/adfm.201200691
  10. Y. Lu, L. Wang, J. Cheng, and J. B. Goodenough, "Prussian Blue: A New Framework of Electrode Materials for Sodium Batteries," Chem. Commun., 48 6544-46 (2012). https://doi.org/10.1039/c2cc31777j
  11. S. Komaba, W. Murata, T. Ishikawa, N. Yabuuchi, T. Ozeki, T. Nakayama, A. Ogata, K. Gotoh, and K. Fujiwara, "Electrochemical Na Insertion and Solid Electrolyte Interphase for Hard-Carbon Electrodes and Application to Na-Ion Batteries," Adv. Funct. Mater., 21 [20] 3859-67 (2011). https://doi.org/10.1002/adfm.201100854
  12. A. Rudola, K. Saravanan, C. W. Mason, and P. Balaya, "$Na_2Ti_3O_7$: An Intercalation Based Anode for Sodium-Ion Battery Applications," J. Mater. Chem. A, 1 2653-62 (2013). https://doi.org/10.1039/c2ta01057g
  13. Y. Wang, X. Yu, S. Xu, J. Bai, R. Xiao, Y.-S. Hu, H. Li, X.-Q. Yang, L. Chen, and X. Huang, "A Zero-Strain Layered Metal Oxide as the Negative Electrode for Long-Life Sodium-Ion Batteries," Nat. Commun., 4 2365 (2013).
  14. H. Yu, Y. Ren, D. Xiao, S. Guo, Y. Zhu, Y. Qian, L. Gu, and H. Zhou, "An Ultrastable Anode for Long-Life Room-Temperature Sodium-Ion Batteries," Angew. Chem. Int. Ed., 53 8963-69 (2014). https://doi.org/10.1002/anie.201404549
  15. G. V. Shilova, V. B. Nalbandyanb, V. A. Volochaevb, and L. O. Atovmyana, "Crystal Growth and Crystal Structures of the Layered Ionic Conductors-Sodium Lithium Titanium Oxides," Int. J. Inorganic Mat., 2 443-449 (2000). https://doi.org/10.1016/S1466-6049(00)00050-7
  16. W. Kohn and L. J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects," Phys. Rev. A, 140 1133-38 (1965). https://doi.org/10.1103/PhysRev.140.A1133
  17. G. Kresse and J. Furthmuller, "Efficient Iterative Schemes for ab Initio Total Energy Calculations Using a Plane-Wave Basis Set," Phys. Rev. B, 54 11169-86 (1996). https://doi.org/10.1103/PhysRevB.54.11169
  18. Materials Design/MedeA-VASP Program (www.materialsdesign.com/medea)
  19. P. E. Blochl, "Projector Augmented-Wave Method," Phys. Rev. B, 50 17953-79 (1994). https://doi.org/10.1103/PhysRevB.50.17953
  20. J. P. Perdew, K. Burke, and M. Ernzehof, "Generalized Gradient Approximation Made Simple," Phys. Rev. Lett., 77 3865-68 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
  21. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, "Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation," Phys. Rev. B, 46 6671-87 (1992). https://doi.org/10.1103/PhysRevB.46.6671
  22. A. D. Becke, "Density-Functional Thermochemistry. IV. A New Dynamic Correlation Functional and Implications for Exact-Exchange Mixing," J. Chem. Phys., 104 1040-46 (1996). https://doi.org/10.1063/1.470829
  23. VTST, http://theory.cm.utexas.edu/vtsttools. Accessed on 21/12/2015.
  24. K. Momma and F. Izumi, "VESTA: A Three-Dimensional Visualization System for Electronic and Structural Analysis," J. Appl. Cryst., 41 653-68 (2008). https://doi.org/10.1107/S0021889808012016
  25. Y. Mo, S. P. Ong, and G. Ceder, "Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations," Chem. Mater., 26 5208-14 (2014). https://doi.org/10.1021/cm501563f
  26. D. Wu, Xin Li, Bo Xu, N. Twu, L. Liu, and G. Ceder, "$NaTiO_2$: A Layered Anode Material for Sodium-Ion Batteries," Energy Environ. Sci., 8 195-202 (2015). https://doi.org/10.1039/C4EE03045A