Lithiation–delithiation of infinite nanofibers of the SinCm type—the possible promising anodic materials for lithium-ion batteries. Quantum-chemical modeling
- Authors: Zyubina T.S.1, Zyubin A.S.1, Dobrovol’skii Y.A.1, Volokhov V.M.1
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Affiliations:
- Institute of Problems of Chemical Physics
- Issue: Vol 52, No 10 (2016)
- Pages: 988-991
- Section: Short Communications
- URL: https://journals.rcsi.science/1023-1935/article/view/188213
- DOI: https://doi.org/10.1134/S1023193516100141
- ID: 188213
Cite item
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 [SinCm]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 SinCm 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.
About the authors
T. S. Zyubina
Institute of Problems of Chemical Physics
Author for correspondence.
Email: zyubin@icp.ac.ru
Russian Federation, pr. Akademika Semenova 1, Chernogolovka, Moscow Oblast’, 142432
A. S. Zyubin
Institute of Problems of Chemical Physics
Email: zyubin@icp.ac.ru
Russian Federation, pr. Akademika Semenova 1, Chernogolovka, Moscow Oblast’, 142432
Yu. A. Dobrovol’skii
Institute of Problems of Chemical Physics
Email: zyubin@icp.ac.ru
Russian Federation, pr. Akademika Semenova 1, Chernogolovka, Moscow Oblast’, 142432
V. M. Volokhov
Institute of Problems of Chemical Physics
Email: zyubin@icp.ac.ru
Russian Federation, pr. Akademika Semenova 1, Chernogolovka, Moscow Oblast’, 142432