journal article·2022-07

An ab initio study of chlorine and fluorine doping on Li2FeSiO4 as cathode materials for Li-ion battery

Maryam Tahertalari, Amir Haghipour, Mohammad Mahdi Kalantarian, Abouzar Massoudi, Masoumeh Javaheri

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OpenAlex topics: Advancements in Battery Materials · Advanced Battery Materials and Technologies · Extraction and Separation Processes

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References (56)

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1. Tarascon, J.-M., Armand, M.: Issues and challenges facing rechargeable lithium batteries. Nature 414(6861), 359–367 (2011)10.1038/35104644 ↗
2. Guo, W., et al.: Superior radical polymer cathode material with a two-electron process redox reaction promoted by graphene. Energy Environ. Sci. 5(1), 5221–5225 (2012)10.1039/C1EE02148F ↗
3. Fergus, J.W.: Recent developments in cathode materials for lithium ion batteries. J. Power Sources 195(4), 939–954 (2010)10.1016/j.jpowsour.2009.08.089 ↗
4. Whittingham, M.S.: Lithium batteries and cathode materials. Chem. Rev. 104(10), 4271–4302 (2004)10.1021/cr020731c ↗
5. Islam, M.S., et al.: Silicate cathodes for lithium batteries: alternatives to phosphates? J. Mater. Chem. 21(27), 9811–9818 (2011)10.1039/c1jm10312a ↗
6. Gong, Z., Yang, Y.: Recent advances in the research of polyanion-type cathode materials for Li-ion batteries. Energy Environ. Sci. 4(9), 3223–3242 (2011)10.1039/c0ee00713g ↗
7. Dominko, R.: Li2MSiO4 (M= Fe and/or Mn) cathode materials. J. Power Sources 184(2), 462–468 (2008)10.1016/j.jpowsour.2008.02.089 ↗
8. Zhang, P., et al.: Structural properties and energetics of Li 2 FeSiO 4 polymorphs and their delithiated products from first-principles. Phys. Chem. Chem. Phys. 14(20), 7346–7351 (2012)10.1039/c2cp40811b ↗
9. Nytén, A., et al.: Electrochemical performance of Li2FeSiO4 as a new Li-battery cathode material. Electrochem. Commun. 7(2), 156–160 (2005)10.1016/j.elecom.2004.11.008 ↗
10. Arroyo-de Dompablo, M., et al.: On-demand design of polyoxianionic cathode materials based on electronegativity correlations: an exploration of the Li2MSiO4 system (M= Fe, Mn Co, Ni). Electrochem. Commun. 8(8), 1292–1298 (2006)10.1016/j.elecom.2006.06.003 ↗
11. Yang, J., et al.: Li 2 FeSiO 4 nanorods bonded with graphene for high performance batteries. Journal of Materials Chemistry A 3(18), 9601–9608 (2015)10.1039/C5TA01529D ↗
12. Kalantarian, M.M., Asgari, S., Mustarelli, P.: A theoretical approach to evaluate the rate capability of Li-ion battery cathode materials. J. Mater. Chem. A 2(1), 107–115 (2014)10.1039/C3TA13387G ↗
13. Shao, B., Taniguchi, I.: Synthesis of Li2FeSiO4/C nanocomposite cathodes for lithium batteries by a novel synthesis route and their electrochemical properties. J. Power Sources 199, 278–286 (2012)10.1016/j.jpowsour.2011.10.050 ↗
14. Tan, R., et al.: Fast rechargeable all-solid-state lithium ion batteries with high capacity based on nano-sized Li2FeSiO4 cathode by tuning temperature. Nano Energy 16, 112–121 (2015)10.1016/j.nanoen.2015.06.016 ↗
15. Karuppiah, D., et al.: Carbon loaded nano-designed spherically high symmetric Lithium iron orthosilicate cathode materials for lithium secondary batteries. Polymers 11(10), 1703 (2019)10.3390/polym11101703 ↗
16. Li, L., et al.: Enhanced Electrochemical performance of Li2FeSiO4/C as cathode for lithium-ion batteries via metal doping at Fe-site. Solid State Ionics 325, 30–42 (2018)10.1016/j.ssi.2018.07.021 ↗
17. Qiu, H., et al.: Enhanced electrochemical performance of Li2FeSiO4/C positive electrodes for lithium-ion batteries via yttrium doping. Electrochim. Acta 188, 636–644 (2016)10.1016/j.electacta.2015.12.042 ↗
18. Armand, M., de Dompablo, M.A.Y.: Benefits of N for O substitution in polyoxoanionic electrode materials: a first principles investigation of the electrochemical properties of Li 2 FeSiO 4− y N y (y= 0, 0.5, 1). J. Mater. Chem. 21(27), 10026–10034 (2011)10.1039/c0jm04216a ↗
19. Liu, H., et al.: A novel and low-cost iron source for synthesizing Cl-doped LiFePO4/C cathode materials for lithium-ion batteries. J. Electroanal. Chem. 850, 113434 (2019)10.1016/j.jelechem.2019.113434 ↗
20. Meng, Y., et al.: F-doped LiFePO4@ N/B/F-doped carbon as high performance cathode materials for Li-ion batteries. Appl. Surf. Sci. 476, 761–768 (2019)10.1016/j.apsusc.2019.01.139 ↗
21. Singh, S., et al.: Impact of Cl doping on electrochemical performance in orthosilicate (Li2FeSiO4): A density functional theory supported experimental approach. ACS Appl. Mater. Interfaces. 9(32), 26885–26896 (2017)10.1021/acsami.7b07502 ↗
22. Huang, Y., Xu, Y., Yang, X.: Enhanced electrochemical performances of LiFePO4/C by co-doping with magnesium and fluorine. Electrochim. Acta 113, 156–163 (2013)10.1016/j.electacta.2013.09.044 ↗
23. Liao, X.-Z., et al.: Effects of fluorine-substitution on the electrochemical behavior of LiFePO4/C cathode materials. J. Power Sources 174(2), 720–725 (2007)10.1016/j.jpowsour.2007.06.146 ↗
24. Lu, F., et al.: Enhancement of F-doping on the electrochemical behavior of carbon-coated LiFePO4 nanoparticles prepared by hydrothermal route. Electrochim. Acta 56(24), 8833–8838 (2011)10.1016/j.electacta.2011.07.079 ↗
25. Wang, C., et al.: Enhanced electrochemical properties of F-doped Li2MnSiO4/C for lithium ion batteries. J. Power Sources 378, 345–352 (2018)10.1016/j.jpowsour.2017.12.004 ↗
26. Sun, C., et al.: Structural and electrochemical properties of Cl-doped LiFePO4/C. J. Power Sources 195(11), 3680–3683 (2010)10.1016/j.jpowsour.2009.12.074 ↗
27. Yang, L., et al.: Improvement of electrochemical properties of LiFePO 4/C cathode materials by chlorine doping. J. Solid State Electrochem. 13(10), 1541–1544 (2009)10.1007/s10008-008-0721-1 ↗
28. Chakraborty, A., et al.: Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional. Npj Comput. Mater. 4(1), 1–9 (2018)10.1038/s41524-018-0117-4 ↗
29. Hohenberg, P., Kohn, W.: Inhomogeneous Electron Gas. Phys. Rev. 136, B864 (1964)10.1103/PhysRev.136.B864 ↗
30. Blaha, P., et al., WIEN2k, An augmented plane wave plus local orbitals program for calculating crystal properties, Vienna University of Technology, Austria (2001)
31. Kalantarian, M.M., et al.: An ab initio investigation of Li 2 M 0.5 N 0.5 SiO 4 (M, N= Mn, Fe, Co Ni) as Li-ion battery cathode materials. Phys. Chem. Chem. Phys. 15(21), 8035–8041 (2013)10.1039/c3cp51481a ↗
32. Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996)10.1103/PhysRevLett.77.3865 ↗
33. Anisimov, V.I., et al.: Density-functional theory and NiO photoemission spectra. Phys. Rev. B 48(23), 16929 (1993)10.1103/PhysRevB.48.16929 ↗
34. Kalantarian, M., et al.: Understanding non-ideal voltage behaviour of cathodes for lithium-ion batteries. J. Mater. Chem. A 2(45), 19451–19460 (2014)10.1039/C4TA04341C ↗
35. Kalantarian, M.M., Yousefi Mashhour, H.: Bipolarization of cathode particles as underlying mechanism for voltage hysteresis and the first charge cycle overvoltage of intercalation batteries. Electrochim. Acta 343, 136127–136135 (2020)10.1016/j.electacta.2020.136127 ↗
36. Haghipour, A., TaherTalari, M., Kalantarian, M.M.: Boundaries of charge-discharge curves of batteries. Sustain. Energy Fuels 6, 879–893 (2022)10.1039/D1SE01595H ↗
37. Haghipour, A., et al.: Memory effects’ mechanism in the intercalation batteries: the particles’ bipolarization. ACS Appl. Mater. Interfaces. 14(7), 9249–9263 (2022). https://doi.org/10.1021/acsami.2c0047210.1021/acsami.2c00472 ↗
38. Kalantarian, M.M., Mashhour, H.Y.: Bipolarization of cathode particles as underlying mechanism for voltage hysteresis and the first charge cycle overvoltage of intercalation batteries. Electrochim. Acta 343, 136127 (2020)10.1016/j.electacta.2020.136127 ↗
39. Kalantarian, M.M., Asgari, S., Mustarelli, P.: Theoretical investigation of Li 2 MnSiO 4 as a cathode material for Li-ion batteries: a DFT study. J. Mater. Chem. A 1(8), 2847–2855 (2013)10.1039/c2ta01363k ↗
40. Kalantarian, M.M., et al.: Insight into the charge/discharge behaviour of intercalation cathode materials: relation between delivered capacity and applied rate and analysis of multi-particle intercalation mechanisms. Phys. Chem. Chem. Phys. 22(11), 6351–6360 (2020)10.1039/D0CP00157K ↗
41. Tahertalari, M., et al., Synthesis and electrochemical characterization of F- and Cl-doped Li2FeSiO4 cathode material for lithium-ion battery. J. Mater. Sci.: Mater. Electron. 33(5), 2310–2321 (2022)10.1007/s10854-021-07431-y ↗
42. Kalantarian, M.M., Asgari, S.: Theoretical assessment of the first cycle transition, structural stability and electrochemical properties of Li2FeSiO4 as a cathode material for Li-ion battery. Adv Ceram. Progress 3(4), 25–33 (2017)
43. Wu, S., et al.: Structural stabilities, electronic structures and lithium deintercalation in Lix MSiO4(M= Mn, Fe Co, Ni): A GGA and GGA+ U study. Comput. Mater. Sci. 44(4), 1243–1251 (2009)10.1016/j.commatsci.2008.08.014 ↗
44. Kalantarian, M.M., Hafizi-Barjini, M., Momeni, M.: Ab initio study of AMBO3 (A= Li, Na and M= Mn, Fe Co, Ni) as cathode materials for Li-ion and Na-ion batteries. ACS Omega 5(15), 8952–8961 (2020)10.1021/acsomega.0c00718 ↗
45. Armstrong, A.R., et al.: Structure and lithium transport pathways in Li2FeSiO4 cathodes for lithium batteries. J. Am. Chem. Soc. 133(33), 13031–13035 (2011)10.1021/ja2018543 ↗
46. Meng, Y.S., Arroyo-de Dompablo, M.E.: Recent advances in first principles computational research of cathode materials for lithium-ion batteries. Acc. Chem. Res. 46(5), 1171–1180 (2013)10.1021/ar2002396 ↗
47. Mohammad Mahdi Kalantarian, H.Y.M., Massoud Momeni, Ab initio evaluation of layered oxide cathode materials for li-ion batteries: noble evaluation and comparison approaches. (2022) In press
48. Kalantarian, M.M., Haghipour, A.: Estimation of electrochemical cell potentials and reaction energies using Fermi energies. Phys. Chem. Chem. Phys. 24, 25–29 (2022)10.1039/D1CP04800G ↗
49. Kalantarian, M.M., Asgari, S.: A comprehensive theoretical study of Li2FeSiO4 polymorphs as Li-ion batteries cathode materials: DFT evaluations. J. Adv. Mater. Technol. 7(2), 63–74 (2018)
50. Kalantarian, M.M., et al.: Insight into charge/discharge behaviours of intercalation cathode materials: relation of delivered capacity versus applied rate and analysis of multi-particle intercalation mechanisms. Phys. Chem. Chem. Phys. 22, 6351–6360 (2020)10.1039/D0CP00157K ↗
51. Kalantarian, M.M., et al.: Standardization and normalization of capacity vs. current rate behavior of intercalation electrodes for Li-ion and Na-ion batteries. J. Energy Storage. 42, 103055–103061 (2021)10.1016/j.est.2021.103055 ↗
52. Momeni, M., Mashhour, H.Y., Kalantarian, M.M.: New approaches to consider electrical properties, band gaps and rate capability of same-structured cathode materials using density of states diagrams: Layered oxides as a case study. J Alloys Compd 787, 738–743 (2019)10.1016/j.jallcom.2019.02.155 ↗
53. Kalantarian, M.M., Mashhour, H.Y., Barjini, M.H.: A semi-quantitative approach to evaluate electrical rate-capability and conductivity of polyanion cathode materials of intercalation batteries using DOS diagrams. Ceram. Int. 46(10), 15222–15227 (2020)10.1016/j.ceramint.2020.03.060 ↗
54. Yousefi Mashhour, H., Kalantarian, M.M.: A theoretical approach to evaluate and understand the electrical properties of the electrode materials of batteries. Phys. Chem. Chem. Physics 23, 16013–16022 (2021)10.1039/D1CP01796A ↗
55. Kalantarian, M.M., HafiziBarjini, M., Momeni, M.: Ab initio study of AMBO3 (A = Li, Na and M = Mn, Fe Co, Ni) as cathode materials for Li-ion and Na-ion batteries. ACS Omega 5(15), 8952–8961 (2020)10.1021/acsomega.0c00718 ↗
56. Kalantarian, M.M., TaherTalari, M., Yousefi-Mashhour, H.: An insight into charge/discharge behaviors of lithium/sodium-sulfur conversion batteries and their similarity to the lithium/sodium-ion intercalation batteries: relation of delivered capacity vs current rate. Energy Storage 3(3), e200 (2021)10.1002/est2.200 ↗