Theoretical Assessment of the First Cycle Transition, Structural Stability and Electrochemical Properties of Li2FeSiO4 as a Cathode Material for Li-ion Battery

Authors

1 Ceramic, Material and Energy Research Center

2 Materials Engineering, Sharif University of Technology

Abstract

Lithium iron orthosilicate (Li2FeSiO4) with Pmn21 space group is theoritically investigated as a chathode material of Li-ion batteries using density functional theory (DFT) calculations. PBE-GGA (+USIC), WC-GGA, L(S)DA (+USIC) and mBJ+LDA(GGA) methods under spin-polarization ferromagnetic (FM) and anti-ferromagnetic (AFM) procedure are used to investigate the material properties, including structural parameters, theoretical reaction voltage (TRV), magnetic state and electerical properties (based on density of states, DOS).  Theoretical structural assessments carried out in this research imply electrochemical reversibility and structural stability of Li2FeSiO4.  Based on DFT calculations, switch between magnetic states are proposed to account for the experimentally observed extra oxidation voltage in the first cycle.

Keywords

Main Subjects


1. Tarascon, J.M., Armand, M., "Issues and challenges facing rechargeable lithium batteries", Nature, Vol. 414, (2001), 359- 367.

2. Kazazi, M., Illbeigi, M., Fazlali, A., Mohammadi, A.H., "Preparation, characterization and stability of Li-ion conducting Li1.5Al0.5Ge1.5(PO4)3 glass-ceramic with NASICON-type structure", Advanced Ceramics Progress, Vol. 2, (2016), 38-43.

3. Meng, Y.S., Arroyo-de Dompablo, M.E., "First principles computational materials design for energy storage materials in lithium ion batteries", Energy & Environmental Science, Vol. 2, (2009), 589-609.

4. Rahimipour, H., Tafreshi, R., Davoodpour, M., Mortazavi, Y., Khodadadi, A.A., "Molecular dynamics simulation of straightchain alkanes adsorption and diffusion in zeolite", Advanced Ceramics Progress, Vol. 1, (2015), 17-26.

5. Nayebpashaee, N., Seyedein, S.H., Aboutalebi, M.R., Sarpoolaky, H., Hadavi, M.M., "Simulation of the effect of submicron interface roughness on the stress distribution in functionally graded thermal barrier coatings", Advanced Ceramics Progress, Vol. 1, (2015), 40-47.

6. Kalantarian, M.M., Asgari, S., Mustarelli, P., "A theoretical approach to evaluate the rate capability of Li-ion battery cathode materials", Journal of Materials Chemistry A, Vol. 2, (2014), 107-115.

7. Nytén, A., Abouimrane, A., Armand, M., Gustafsson, T., Thomas, J.O., "Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material", Electrochemistry Communications, Vol. 7, (2005), 156-160.

8. Nytén, A., Kamali, S., Häggström, L., Gustafsson, T., Thomas, J.O., "The lithium extraction/insertion mechanism in Li2FeSiO4", Journal of Materials Chemistry, Vol. 16, (2006), 2266-2272.

9. Larsson, P., Ahuja, R., Nytén, A., Thomas, J.O., "An ab initio study of the Li-ion battery cathode material Li2FeSiO4", Electrochemistry Communications, Vol. 8, (2006), 797-800.

10. Dominko, R., Conte, D.E., Hanzel, D., Gaberscek, M., Jamnik, J., "Impact of synthesis conditions on the structure and performance of Li2FeSiO4", Journal of Power Sources, Vol. 178, (2008), 842-847.

11. Dominko, R., "Li2MSiO4 (M= Fe and/or Mn) cathode materials", Journal of Power Sources, Vol. 184, (2008), 462- 468.

12. Dominko, R., Arčon, I., Kodre, A., Hanžel, D., Gaberšček, M., "In-situ XAS study on Li2MnSiO4 and Li2FeSiO4 cathode materials", Journal of Power Sources, Vol. 189, (2009), 51-58.

13. Zaghib, K., Ait Salah, A., Ravet, N., Mauger, A., Gendron, F., Julien, C., "Structural, magnetic and electrochemical properties of lithium iron orthosilicate", Journal of Power Sources, Vol. 160, (2006), 1381-1386.

14. Boulineau, A., Sirisopanaporn, C., Dominko, R., Armstrong, A.R., Bruce, P.G., Masquelier, C., "Polymorphism and structural defects in Li2FeSiO4", Dalton Transactions, Vol. 39, (2010), 6310-6316.

15. Sirisopanaporn, C., Dominko, R., Masquelier, C., Armstrong, A.R., Mali, G., Bruce, P.G., "Polymorphism in Li2(Fe, Mn)SiO4: A combined diffraction and NMR study", Journal of Materials Chemistry, Vol. 21, (2011), 17823-17831.

16. Mali, G., Sirisopanaporn, C., Masquelier, C., Hanzel, D., Dominko, R., "Li2FeSiO4 polymorphs probed by 6Li MAS NMR and 57Fe Mossbauer spectroscopy", Chemistry of Materials, Vol. 23, (2011), 2735-2744.

17. Sirisopanaporn, C., Masquelier, C., Bruce, P.G., Armstrong, A.R., Dominko, R., "Dependence of Li2FeSiO4 electrochemistry on structure", Journal of the American Chemical Society, Vol. 133, (2010), 1263-1265.

18. Arroyo-deDompablo, M., Dominko, R., Gallardo-Amores, J., Dupont, L., Mali, G., Ehrenberg, H., Jamnik, J., Moran, E., "On the energetic stability and electrochemistry of Li2MnSiO4 polymorphs", Chemistry of Materials, Vol. 20, (2008), 5574- 5584.

19. Saracibar, A., Van der Ven, A., Arroyo-de Dompablo, M., "Crystal structure, energetics, and electrochemistry of Li2FeSiO4 polymorphs from first principles calculations", Chemistry of Materials, Vol. 24, (2012), 495-503.

20. Armstrong, A.R., Kuganathan, N., Islam, M.S., Bruce, P.G., "Structure and lithium transport pathways in Li2FeSiO4 cathodes for lithium batteries", Journal of the American Chemical Society, Vol. 133, (2011), 13031-13035.

21. Eames, C., Armstrong, A., Bruce, P., Islam, M., "Insights into changes in voltage and structure of Li2FeSiO4 polymorphs for lithium-ion batteries", Chemistry of Materials, Vol. 24, (2012), 2155-2161.

22. Goodenough, J.B., Kim, Y., "Challenges for rechargeable batteries", Journal of Power Sources, Vol. 196, (2011), 6688- 6694.

23. Cohen, A.J., Mori-Sánchez, P., Yang, W., "Challenges for density functional theory", Chemical Reviews, Vol. 112, (2011), 289-320.

24. Cramer, C.J., Truhlar, D.G., "Density functional theory for transition metals and transition metal chemistry", Physical Chemistry Chemical Physics, Vol. 11, (2009), 10757-10816.

25. Kalantarian, M.M., Asgari, S., Capsoni, D., Mustarelli, P., "An ab initio investigation of Li2M0.5N0.5SiO4 (M, N= Mn, Fe, Co Ni) as Li-ion battery cathode materials", Physical Chemistry Chemical Physics, Vol. 15, (2013), 8035-8041.

26. Blaha, P., Schwarz, K., Madsen, G., Kvasnicka, D., Luitz, J., "WIEN2k: An augmented plane wave plus local orbitals program for calculating crystal properties", Vienna University of Technology, Austria, (2001).

27. Hohenberg, P., Kohn, W., "Inhomogeneous electron gas", Physical Review, Vol. 136, (1964), B864.

28. Perdew, J.P., Burke, K., Ernzerhof, M., "Generalized gradient approximation made simple", Physical Review Letters, Vol. 77, (1996), 3865.

29. Wu, Z., Cohen, R.E., "More accurate generalized gradient approximation for solids", Physical Review B, Vol. 73, (2006), 235116.

30. Tran, F., Blaha, P., "Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential", Physical Review Letters, Vol. 102, (2009), 226401.

31. Arroyo-de Dompablo, M., Armand, M., Tarascon, J., Amador, U., "On-demand design of polyoxianionic cathode materials based on electronegativity correlations: An exploration of the Li2MSiO4 system (M= Fe, Mn, Co, Ni)", Electrochemistry Communications, Vol. 8, (2006), 1292-1298.

32. Wu, S., Zhu, Z., Yang, Y., Hou, Z., "Structural stabilities, electronic structures and lithium deintercalation in LixMSiO4 (M= Mn, Fe, Co, Ni): A GGA and GGA+U study", Computational Materials Science, Vol. 44, (2009), 1243-1251.

33. Madsen, G.K., Novák, P., "Charge order in magnetite. An LDA+ U study", EPL (Europhysics Letters), Vol. 69, (2005), 777.

34. Kokalj, A., Dominko, R., Mali, G., Meden, A., Gaberscek, M.,  Jamnik, J., "Beyond one-electron reaction in Li cathode materials: Designing Li2MnxFe(1-x)SiO4", Chemistry of Materials, Vol. 19, (2007), 3633-3640.

35. Kalantarian, M., Oghbaei, M., Asgari, S., Ferrari, S., Capsoni, D., Mustarelli, P., "Understanding non-ideal voltage behavior of cathodes for lithium-ion batteries", Journal of Materials Chemistry A, Vol. 2, (2014), 19451-19460.

36. Dominko, R., Bele, M., Gaberscek, M., Meden, A., Remskar, M., Jamnik, J., "Structure and electrochemical performance of Li2MnSiO4 and Li2FeSiO4 as potential Li-battery cathode materials", Electrochemistry Communications, Vol. 8, (2006), 217-222.

37. Dahbi, M., Urbonaite, S., Gustafsson, T., "Combustion synthesis and electrochemical performance of Li2FeSiO4/C cathode material for ithium-ion batteries", Journal of Power Sources, Vol. 205, (2012), 456-462.

38. Kam, K.C., Gustafsson, T., Thomas, J.O., "Synthesis and electrochemical properties of nanostructured Li2FeSiO4/C cathode material for Li-ion batteries", Solid State Ionics, Vol. 192, (2011), 356-359.

39. Deng, C., Zhang, S., Gao, Y., Wu, B., Ma, L., Sun, Y., Fu, B., Wu, Q., Liu, F., "Regeneration and characterization of airexposed Li2FeSiO4", Electrochimica Acta, Vol. 56, (2011), 7327-7333.

40. Deng, C., Zhang, S., Yang, S., Fu, B., Ma, L., "Synthesis and characterization of Li2Fe0.97M0.03SiO4 (M= Zn, Cu, Ni) cathode materials for lithium ion batteries", Journal of Power Sources, Vol. 196, (2011), 386-392.

41. Rangappa, D., Murukanahally, K.D., Tomai, T., Unemoto, A., Honma, I., "Ultrathin nanosheets of Li2MSiO4 (M= Fe, Mn) as high-capacity Li-ion battery electrode", Nano Letters, Vol. 12, (2012), 1146-1151.

42. Mali, G., Rangus, M., Sirisopanaporn, C., Dominko, R., "Understanding 6 Li MAS NMR spectra of Li2MSiO4 materials (M= Mn, Fe, Zn)", Solid State Nuclear Magnetic Resonance, Vol. 42, (2012), 33-41.

43. Arčon, D., Zorko, A., Dominko, R., Jagličič, Z., "A comparative study of magnetic properties of LiFePO4 and LiMnPO4", Journal of Physics: Condensed Matter, Vol. 16, (2004), 5531.

44. Zhang, S., Deng, C., Fu, B., Yang, S., Ma, L., "Effects of Cr doping on the electrochemical properties of Li2FeSiO4 cathode material for lithium-ion batteries", Electrochimica Acta, Vol. 55, (2010), 8482-8489.

45. Kalantarian, M.M., Asgari, S., Mustarelli, P., "Theoretical investigation of Li2MnSiO4 as a cathode material for Li-ion batteries: a DFT study", Journal of Materials Chemistry A, Vol. 1, (2013), 2847-2855.