Theoretical studies on the initial oxidation of metallic lithium anodes

Due to a high theoretical specific capacity and their low electrochemical potential, lithium metal anodes are ideal candidates for future generations of high energy density batteries to successfully implement electric mobility on a grand scale. Unfortunately, lithium's high reactivity with atmospheric contaminations represents a high safety risk, which may limit the commercial application of metallic lithium anodes. Using the example of lithium oxidation, this work presents the formation of coordinated clusters on metallic lithium surfaces, which show striking similarities to the compound class of suboxides. It is shown, that the clusters have a decisive influence on the absorption, dissociation and diffusion on the metal surface and provide mechanistic insights for the initial reconstruction observed for lithium anodes.