Abstract
With the aim of finding the promising anodic materials for lithium-ion batteries, the quantumchemical simulation of the structure, stability, and electronic properties of loose infinite nanofibres such as [Si n C m ] k (k = ∞) with n = 12–16, m = 8–19 is carried out by the method of density functional with due regard to the gradient correction and periodic boundary conditions. It is shown that infinite nanofibres of the Si n C m type can be used as the anodes in lithium-ion batteries because the cycling changes their volume by 6–8% starting from the third cycle. The anodes that passed more than 3–4 cycles of lithiation-delithiation are recommended for practical application.
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Original Russian Text © T.S. Zyubina, A.S. Zyubin, Yu.A. Dobrovol’skii, V.M. Volokhov, 2016, published in Elektrokhimiya, 2016, Vol. 52, No. 10, pp. 1109–1112.
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Zyubina, T.S., Zyubin, A.S., Dobrovol’skii, Y.A. et al. Lithiation–delithiation of infinite nanofibers of the Si n C m type—the possible promising anodic materials for lithium-ion batteries. Quantum-chemical modeling. Russ J Electrochem 52, 988–991 (2016). https://doi.org/10.1134/S1023193516100141
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DOI: https://doi.org/10.1134/S1023193516100141