The Journal of Physical Chemistry C 2019, 123 Lithiation-Induced Structural Rearrangement and Stress Change in SiCO-Derived Porous Carbon: A First-Principles Study.
On the basis of density functional theory and molecular dynamics simulations, it is shown that the coordination number of Si atoms in Li xSi decreases with an increase in Li concentration both for the crystalline and amorphous phases. In the present work, we demonstrate that methods of soft X-ray emission spectroscopy can be used as a powerful tool for the comprehensive analysis of the electronic and structural properties of lithium silicides Li xSi forming in LIB’s anode upon Si lithiation. Because of its exceptional lithium storage capacity, silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs).