Lithiation–delithiation of infinite nanofibers of the Si<sub class="a-plus-plus"> ss="a-plus-plus">n sub>C<sub class="a-plus-plus"> ss="a-plus-plus">m sub> type—the possible promising anodic materials for lithium-ion batteries. Quantum-chemical modeling
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- 作者：T. S. Zyubina ; A. S. Zyubin ; Yu. A. Dobrovol’skii…
- 关键词：SinCm nanofibers ; quantum ; chemical calculations ; PBE//PAW ; lithium ; ion batteries
- 刊名：Russian Journal of Electrochemistry
- 出版年：2016
- 出版时间：October 2016
- 年：2016
- 卷：52
- 期：10
- 页码：988-991
- 全文大小：1,029 KB
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Electrochemistry
Physical Chemistry
Russian Library of Science - 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
- ISSN：1608-3342
- 卷排序：52
文摘
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<sub>nsub>C<sub>msub>]<sub>ksub> (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<sub>nsub>C<sub>msub> 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.