The charge transfer of intercalated Li atoms around islands on Li-halide (F, Br, Cl) surface of SEIs: A first principles calculation

Abstract The solid electrolyte interface (SEI) not only play the role of surface protective film for lithium metal anodes in lithium-sulfur batteries but also use to suppress the growth of lithium dendrites during the charging process. The relationship between the morphology of the SEI and the deposition behavior of lithium atoms determines the effect of homogenization of the dendrites. The Li-halide (LiF, LiCl, and LiBr) solid electrolyte interface is comparatively investigates by comprehensive first-principles calculations on Li metal anodes. Surface adsorption, surface diffusion, and charge transfer of Li atoms during the deposition process on the Li-halide SEIs with aggregated Li–Ha2Li2 island configurations is systematically calculates to achieve the orientation of Li atoms from deposition. However, the Li atom has high migration energy regardless of the uniformity of the surface of LiF-SEI, which has high stability making the charge transfer of Li atoms less affected by the subneighbor and subsurface Ha atoms. The Li atom deposition behavior makes the charge transfer and lithium halide (LiHa) SEI potential tend to be evenly distributed, which in turn leads to uniform deposition of Li atoms.