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Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Ab Initio
Garvit Agarwal1,2, Jason D Howard1,2, Venkateshkumar Prabhakaran2,3
1Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
ACS Applied Materials & Interfaces
|August 7, 2021
Summary
Reactivity at multivalent battery anodes like magnesium (Mg) is key for battery life. Simulations reveal electrolyte degradation pathways, forming complex solid electrolyte interphase (SEI) layers on the Mg surface.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Solid electrolyte interphase (SEI) formation is crucial for battery longevity.
- Spontaneous reactivity at multivalent electrode surfaces (Mg, Ca, Zn, Al) influences SEI development.
Purpose of the Study:
- Investigate the reactivity of magnesium bis(trifluoromethanesulfonyl)imide (Mg(TFSI)2) in 1,2-dimethoxyethane (DME) at a Mg(0001) surface.
- Understand electrolyte degradation mechanisms impacting SEI formation in multivalent batteries.
Main Methods:
- Utilized ab initio molecular dynamics (AIMD) simulations.
- Performed detailed Bader charge analysis.
- Studied 0.5 M Mg(TFSI)2 in DME at a Mg(0001) surface.
Main Results:
- Electrolyte degradation pathways depend on Mg(TFSI)2 species structure near the anode.
- Contact ion pairs (CIP) of Mg(TFSI)2 undergo spontaneous bond dissociation.
- SEI formation involves complex mixtures of oxides, carbides, sulfides, fluorides, and nitrides on the Mg anode.
Conclusions:
- Atomic-level insights into SEI formation mechanisms were gained.
- Findings provide a basis for designing functional interphases for multivalent batteries.
- Understanding initial reactivity is critical for advancing multivalent battery technology.
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