Computer Study of Silicene Applicability in Electrochemical Devices

Journal of Structural Chemistry, 2020, Volume 61, P. 659–667

A. E. Galashev and K. A. Ivanichkina

Abstract — Novel anode materials made of silicene on metal substrates are studied by molecular dynamics. Ni(111) and Cu(111) substrates are most preferable in terms of higher anode’s occupancy and mechanical strength. The highest crystallinity degree is exhibited by the lithium packing in the silicene channel on the Ag(111) substrate. The lowest local normal stresses appear in the walls of the channel on the Al(111) substrate. The voltage profile is built as a function of concentration of Li adsorbed on free-standing bilayer silicene.

PDF file