Iranian Journal of Chemistry

Iranian Journal of Chemistry

Theoretical study of the application of decaborane nanobasket (B10H14) and its fluorinated derivatives as anode materials of Lithium-ion batteries: Density Functional Theory

Document Type : Original Article

Authors
Maryam Yousofizadeh
ehsan shakerzadeh
mehrdad bamdad
Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
10.22036/cr.2022.334354.1175
Abstract
Lithium - ion batteries (LIBs) are good alternative to traditional energy sources, which are considerably used in electronic devices. These sources have high energy density and long life. For this purpose, an attempt is made to design batteries based on nanostructures that have a significant voltage. In this study, the application of decaborane (B10H14) and its fluorinated derivatives in anode of Lithium-ion batteries is investigated using density functional theory (DFT) calculations. The results indicate that the cell voltage in decaborane (B10H14) is negative, which is unfavorable. One strategy to improve the function of decaborane is based on the substitution of hydrogen atoms in different positions with fluorine atoms. This can improve the cell function and increase the cell voltage remarkably to +1.10 Volt. This results might be useful for the design of novel inorganic-based anode materials for lithium-ion batteries. we hope the results provide meaningful insights for developing Lithium - ion batteries.

Graphical Abstract

Theoretical study of the application of decaborane nanobasket (B10H14) and its fluorinated derivatives as anode materials of Lithium-ion batteries: Density Functional Theory
Keywords
lithium-ion battery
decaborane
cell voltage
DFT calculations
Subjects
  1. R. Lu, D. Rao, Zh. Meng , X. Zhang, G. Xu, Y. Liu, E. Kan, C. Xiao and K. Deng, Phys Chem Chem Phys, 15 (2013) 16120-16126.
  2. S. Goripati, E. Miele, F. De Angelis, E. Di Fabrizio, R. Proietti Zaccaria, C. Capiglia, Power Sources, 257 (2014) 421-443.
  3. R. Marom, S.F. Amalraj, N. Leifer, D. Jacob, D. Aurbach, Mater. Chem. 21 (2011) 9938-9954.
  4. Y. Wang, B. Liu, Q. Li, S. Cartmell, S. Ferrara, Z. D. Deng , J. Xiao, A review, Power Sources, 286 (2015) 330-345.
  5. J. Li, J. Klee Barillas, C. Guenther, M.A. Danzer, Power Sources, 230 (2013) 244-250.
  6. M. Miroshnikov, K. P. Divya, G. Babu, A. Meiyazhagan, L. M. R. Arava, P. M. Ajayan, G. John, Mater. Chem. 4 (2016) 12370-12386.
  7. N. Nitta, F. Wu, J. T. Lee, G. Yushin, Materials Today, 18 (2015) 252-264.
  8. J. M. Tarascon, M. Armand, Nature, 414 (2001) 359-367.
  9. M.M. Thackeray, C. Wolverton, E.D. Isaacs, Energy Environ. Sci. 5 (2012) 7854-7863.
  10. A. Manthiram, Phys. Chem. Lett. 2 (2011) 176-184.
  11. K.T. Lee, S. Jeong, J. Cho, Acc. Chem. Res. 5 (2012) 1161-1170.
  12. G. Ceder, G.Hautier, A.Jain and S.P.Ong, Materials Research Society, 36 (2011) 185-191.
  13. Y. Liang, Z. Tao, J. Chen, Adv. Energy Mater. 2 (2012) 742-769.
  14. S. Goriparti, M.N.K. Harish, S. Sampath, Chem. Commun. 49 (2013) 7234.
  15. Z. Gong, Y. Yang, Energy Environ. Sci. 4 (2011) 3223-3242.
  16. H. Wang, L.-F. Cui, Y. Yang, H. Sanchez Casalongue, J.T. Robinson, Y. Liang, Y. Cui, H. Dai, J. Am. Chem. Soc. 132 (2010) 13978 –13980.
  17. K. Persson, V.A. Sethuraman, L.J. Hardwick, Y. Hinuma, Y.S. Meng, A. van der Ven, V. Srinivasan, R. Kostecki, G. Ceder, J. Phys. Chem. Lett. 1 (2010) 1176 -1180.
  18. N.A. Kaskhedikar, J. Maier, Adv. Mater. 21 (2009) 2664-2680.
  19. J. Liu, Adv. Funct. Mater. 23 (2013) 924-928.
  20. R. Baierlein, Am. J. Phys. 69 (2001) 423.
  21. P.G. Bruce, B. Scrosati, J.-M. Tarascon, Angew. Chem. Int. Ed. 47 (2008) 2930-2946.
  22. F. Jiao, P.G. Bruce, Adv. Mater. 19 (2007) 657-660.
  23. J. Hosseini, A. Rastgou, R. Moradi, Molecular Liquids, 225 (2017) 913-918.
  24. D. Hnyk, J. Holub, S. A. Hayes, M. F. Robinson, D. A. Wann, H. E. Robertson, D. W. H. Rankin, Inorg. Chem. 45 (2006) 8442–8446.
  25. M. Moradi, Z. Bagheri, A. Bodaghi, Physica E Low Dimens. Syst. Nanostruct. 89 (2017) 148-154
  26. J. Hosseini, A. Rastgou, R. Moradi, 225 (2017) 913-918.
  27. R. Rahimi, M. Solimannejad, J. Mol. Model. 26 (2020) 157.
  28. I. Sioutis, R. M. Pitzer, J. Phys. Chem. A 110 (2006) 12528–12534.
  29. D. F. Gaines, H. Beal , Inorg. Chem. 39 (2000) 1812–1813.
  30. W. C. Ewing, P. J. Carroll, L. G. Sneddon, Inorg. Chem. 49 (2010) 1983.
  31. S. Muhammad, H. Xu, Z. su, J. Phys. Chem. 115 (2011) 923-931.
  32. F. Li, P. Jin, D. Jiang, L. Wang, S. B. Zhang, J. Zhao and Z. Chen, J. Chem. Phys. 136 (2012) 074302.
  33. M. J. Pender, P. J. Carroll, g. Sneddon, L. G. Inorg. Chem. 32 (1993) 1963-1969.
  34. S. Gao, G. Shi, H. Fang, Nanoscale, 8 (2016) 1451 –1455.
  35. K. Nejati, A. Hosseinian, L. Edjlali, E. Vessaly, Molecular Liquids, 229 (2017) 167-171.
  36. S. Ullah, P.A. Denis, F. Sato, Appl. Mater. Today, 9 (2017) 333-340,

 

Iranian Journal of Chemistry
Volume 5, Issue 1 - Serial Number 8
August 2022
Pages 107-114

  • Receive Date 22 March 2022
  • Revise Date 08 July 2022
  • Accept Date 16 September 2022