This work presents an ab initio exploration of fundamental mechanisms with direct relevance to dendrite formation at lithium-electrolyte interfaces. Specifically, we explore surface diffusion barriers and solvated surface energies of typical solid-electrolyte interphase layers of lithium metal electrodes. Our results indicate that surface diffusion is an important mechanism for understanding the recently observed dendrite suppression from lithium-halide passivating layers, which were motivated by our previous work. Our results uncover possible mechanisms underlying a new pathway for mitigating dendridic electrodeposition of lithium on metal and thereby contribute to the ongoing efforts to develop stable lithium metal anodes for rechargeable battery systems.
@article{arxiv.1504.05799,
title = {Stability and surface diffusion at lithium-electrolyte interphases with connections to dendrite suppression},
author = {Yalcin Ozhabes and Deniz Gunceler and T. A. Arias},
journal= {arXiv preprint arXiv:1504.05799},
year = {2015}
}