New Si–Cu and Si–Ni anode materials for lithium-ion batteries

Abstract

The functioning of the new anode materials in the form of silicene on copper and nickel substrates was tested by the method of molecular dynamics. It is shown that, two-layer silicene, both ideal and with vacancy defects, on Cu (111) and Ni (111) substrates is more preferable for intercalation of lithium than the corresponding material on Ag (111) substrate. In turn, a higher capacity was found for a lithium-filled silicene channel on a nickel substrate than for a corresponding anode on a copper substrate. In addition, local shear stresses in a functioning silicene anode on a Ni (111) substrate are lower than those on a Cu (111) substrate.