Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries.

ABSTRACT: One of the key challenges preventing the breakthrough of magnesium-ion batteries (MIB) is the formation of a passivating boundary layer at the Mg anode. To describe the initial steps of Mg anode degradation by O₂ impurities, a Mg/O ReaxFF (force field for reactive systems) parameter set was developed capable of accurately modeling the bulk, surface, adsorption, and diffusion properties of metallic Mg and the salt MgO. It is shown that O₂ immediately dissociates upon first contact with the Mg anode (modeled as Mg(0001), Mg(10 1 ‾ $\bar 1$ 0)A, and Mg(10 1 ‾ $\bar 1$ 1)), heating the surface to several 1000 K. The high temperature assists the further oxidation and forms a rock salt interphase intersected by several grain boundaries. Among the Mg surface terminatio

SUBMITTER: Fiesinger F 

PROVIDER: S-EPMC10107363 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature