Abstract
The quantum-chemical modeling of the delithiation-induced reorganization of a Li m Si n layer applied to the surface of nitrogen-doped silicon carbide is performed by means of non-empirical molecular dynamics in the frame of the gradient-corrected density functional method with the goal for finding promising anode materials for lithium ion batteries. The ratios Li/Si are considered from 8/3 to 1/4. Partial removal of lithium atoms from the surface of the Li m Si n layer and annealing at a moderate temperature (400 K) is found to recover rapidly (as soon as within 10 ps) the uniform metal distribution over the layer when the ratio Li/Si is at least 3/4. At lower values of this ratio, the equalization slows down dramatically.
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References
R. A. Huggins, J. Power Sources 81, 13 (1999).
P. Poizot, S. Laruelle, S. Grugeon, et al., J. Power Sources 97, 235 (2001).
H. Y. Lee and S. M. Lee, J. Power Sources 112, 649 (2002).
U. Kasavajjula, C. S. Wang, and A. J. Appleby, J. Power Sources 163, 1003 (2007).
Y. H. Xu, G. P. Yin, and P. J. Zuo, Electrochim. Acta 54, 341 (2008).
H. Zhang and P. V. Braun, Nano Lett. 12, 2778 (2012).
A. S. Zyubin, T. S. Zyubina, Yu. A. Dobrovol’skii, and V. M. Volokhov, Russ. J. Inorg. Chem. 61, 48 (2016).
A. S. Zyubin, T. S. Zyubina, Yu. A. Dobrovol’skii, and V. M. Volokhov, Russ. J. Inorg. Chem. (in press).
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994).
G. Kresse and J. Furthmuller, Comput. Mat. Sci. 6, 15 (1996).
G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
V. S. Iorish and V. S. Yungman, http://www.chem.msu.su/cgi-bin/tkv.pl?show=welcom.html.
B. Peng, F. Cheng, Zh. Tao, and J. Chen, J. Chem. Phys. 133, 034701 (2010).
N. S. Mikhaleva, A. A. Kuzubov, Z. I. Popov, et al., Vestn. SibGAU 16, 456 (2015).
V. V. Voevodin, S. A. Zhumatii, S. I. Sobolev, et al., The Practice of the Supercomputer “Lomonosov” (Otkrytye Sistemy (Open Systems) Publ. House, Moscow, 2012) [in Russian].
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Original Russian Text © A.S. Zyubin, T.S. Zyubina, Yu.A. Dobrovol’skii, V.M. Volokhov, 2017, published in Zhurnal Neorganicheskoi Khimii, 2017, Vol. 62, No. 9, pp. 1189–1197.
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Zyubin, A.S., Zyubina, T.S., Dobrovol’skii, Y.A. et al. Quantum-chemical modeling of lithium removal from lithium–silicon–silicon carbide composite. Russ. J. Inorg. Chem. 62, 1182–1190 (2017). https://doi.org/10.1134/S0036023617090212
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DOI: https://doi.org/10.1134/S0036023617090212