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This work presents an ab initio exploration of fundamental mechanisms withdirect relevance to dendrite formation at lithium-electrolyte interfaces.Specifically, we explore surface diffusion barriers and solvated surfaceenergies of typical solid-electrolyte interphase layers of lithium metalelectrodes. Our results indicate that surface diffusion is an importantmechanism for understanding the recently observed dendrite suppression fromlithium-halide passivating layers, which were motivated by our previous work.Our results uncover possible mechanisms underlying a new pathway for mitigatingdendridic electrodeposition of lithium on metal and thereby contribute to theongoing efforts to develop stable lithium metal anodes for rechargeable batterysystems.

Stability and surface diffusion at lithium-electrolyte interphases with connections to dendrite suppression