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Vol. 25 No. 10 (2013): Vol 25 Issue 10

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Lithium Alloying Potentials of Silicon as Anode of Lithium Secondary Batteries

https://doi.org/10.14233/ajchem.2013.OH78
Chil-Hoon Doh
Korea Electrotechnology Research Institute, Changwon 641-120, Republic of Korea
Min-Wook Oh
Korea Electrotechnology Research Institute, Changwon 641-120, Republic of Korea
Byung-Chan Han
Department of Energy Systems Engineering, Daegu Gyeongbuk Institute of Science and Technology, Daegu 711-873, Republic of Korea

Corresponding Author(s) : Chil-Hoon Doh

chdoh@keri.re.kr

Asian Journal of Chemistry, Vol. 25 No. 10 (2013): Vol 25 Issue 10

Abstract

Using first principles density functional theory, formation energies of lithium silicides were calculated. The formation of lithium silicides such as Li1Si1, Li12Si7, Li2Si1, Li7Si2, Li15Si4 and Li22Si5 were energetically favourable with potential decreasing. Li15Si4 calculated to be more stable than Li7Si2. Differences of Si-Si bond distances between 2.383 Å of Li3.5Si as relatively good reversible range and 4.548 Å of Li3.75Si as relatively low reversibility can be correlated to reversible lithiation range. Silicon is not only electron semi-conductor but also not good lithium ion conductor. Therefore during lithiation(delithiation) silicon has multi-level lithiated silicides to show broad and complicated XRD pattern.

Keywords

Lithium battery Anode Silicides First principle Vienna ab initio simulation package
Doh, C.-H., Oh, M.-W., & Han, B.-C. (2013). Lithium Alloying Potentials of Silicon as Anode of Lithium Secondary Batteries. Asian Journal of Chemistry, 25(10), 5739–5743. https://doi.org/10.14233/ajchem.2013.OH78
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References
  1. G.-A. Nazri and G. Pistoia, Eds., Lithium Batteries, Kluwer Academic Publishers, Boston, ISBN 1-4020-7628-2 (2004).
  2. M. Yoshio, R.J. Brodd and A. Kozawa, Lithium-Ion Batteries, Springer Science+Business Media, ISBN 978-0-387-34444-7 (2009).
  3. Panasonic Co. Ltd., Nikkei Electronics (2010).
  4. T.D. Hatchard and J.R. Dahn, J. Electrochem. Soc., 151, A838 (2004).
  5. T.D. Hatchard and J.R. Dahn, J. Electrochem. Soc., 151, A1628 (2004).
  6. J. Wolfenstine, J. Power Sour., 79, 111 (1999).
  7. T.D. Hatchard and J.R. Dahn, J. Electrochem. Soc., 151, A1628 (2004).
  8. U. Kasavajjula, C. Wang and A.J. Appleby, J. Power Sour., 163, 1003 (2007).
  9. N. Dimov, K. Fukuda, T. Umeno, S. Kugino and M. Yoshio, J. Power Sour., 114, 88 (2003).
  10. M.N. Obrovac and L. Christensen, Electrochem. Solid-State Lett., 7, A93 (2004).
  11. C.P. Grey, Proceeding of Merit Review and Peer Evaluation Meeting of 2009 DOE Hydrogen Program & Vehicle Technologies ProgramEnergy Storage, 1, Project ID#es_27_grey (2009).
  12. W.J. Weydanz, M. Wohlfahrt-Mehrens and R.A. Huggins, J. Power Sour., 81-82, 237 (1999).
  13. V.L. Chevrier and J.R. Dahn, J. Electrochem. Soc., 156, A454 (2009).
  14. G. Kresse and Hafner, J. Phys. Rev. B, 47, 558(R) (1993); 49, 14251 (1994).
  15. P.E. Blochl, Phys. Rev. B, 750, 17953 (1994).
  16. J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
  17. F. Zhou, M. Cococcioni, C.A. Marianetti, D. Morgan and G. Ceder, Phys. Rev. B, 70, 235121 (2004).
  18. F. Zhou, M. Cococcioni, K. Kang and G. Ceder, Electrochem. Commun., 6, 1144 (2004).
  19. W.J. Weydanz, M. Wohlfahrt-Mehrens and R.A. Huggins, J. Power Sour., 81-82, 237 (1999).
  20. M.N. Obrovac and L. Christensen, Electrochem. Solid-State Lett., 7, A93 (2004).
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