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

Florian Fiesinger, Daniel Gaissmaier, Matthias van den Borg, Julian Beßner, Adri C.T. van Duin, Timo Jacob

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

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 (Formula presented.) 0)A, and Mg(10 (Formula presented.) 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 terminations, Mg(10 (Formula presented.) 0)A is the most reactive, forming an MgO layer with a thickness of up to 25 Å. The trained force field can be used to model the ongoing reactions in Mg–air batteries but also to study the oxidation of magnesium metal in general.

Original languageEnglish (US)
Article numbere202201821
JournalChemSusChem
Volume16
Issue number3
DOIs
StatePublished - Feb 8 2023

All Science Journal Classification (ASJC) codes

  • Environmental Chemistry
  • General Chemical Engineering
  • General Materials Science
  • General Energy

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