Lithiation-delithiation of infinite nanofibers of the Si (n) C (m) type-the possible promising anodic materials for lithium-ion batteries. Quantum-chemical modeling

摘要

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 = a) 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.