Dimethoxyethane (DME) is predicted to rapidly decompose to ethylene gas and other products on the metallic Mg surface, whereas the presence of an oxide or chloride surface film on a Mg anode is predicted to limit solvent decomposition.
Significance and Impact
The commercialization of Mg-ion batteries can be accelerated by tailoring the properties of the Mg anode surface film to limit solvent decomposition, yet allow for the rapid transport of Mg2+ across its thickness.
- DFT calculations were performed to predict both the thermodynamic driving force (reaction enthalpy) and kinetics (activation energy) of plausible decomposition reactions on three Mg anode surface phases: Mg metal, MgO, and MgCl2.
- Using Bader Charge analysis, reductive charge transfer from the metallic electrode was shown to minimize reaction barriers and stabilize decomposition products.