Fig. 1. Schematic modeling idea of SEI formation on lithium metal.

Left: Chemical system under investigation. Right: Multiscale kMC/continuum modeling approach with DFT input. DFT provides the Gibbs free energies ${\mathrm{\Delta }}_{\mathrm{R}}\mathrm{G}$ and activation energies $\mathrm{\Delta }{\mathrm{G}}^{‡}$ of the considered reactions for the kMC model. The kMC model passes the reaction constants k_red and k_ox to the continuum model and the continuum model returns the potential drop $\mathrm{\Delta }{\mathrm{\Phi }}_{\mathrm{conti}}$ across the SEI.