Lithiation–delithiation of infinite nanofibers of the SinCm type—the possible promising anodic materials for lithium-ion batteries. Quantum-chemical modeling

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_nC_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_nC_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.