Abstract
Magnesium (Mg) metal is a promising anode material for use in next-generation batteries because of its high theoretical energy density, abundance, and its reduced tendency to form dendrites as compared to lithium metal. Nonetheless, the development of a practical Mg battery presents several challenges. Among these challenges is the decomposition of the electrolyte solvent, which can contribute to passivation of the anode surface, thereby preventing reversible plating/stripping of Mg during battery cycling. The present study examines the thermodynamics and kinetics of electrode-mediated solvent decomposition in Mg batteries using first-principles calculations. The initial steps in the reaction pathway associated with decomposition of a model solvent, dimethoxyethane (DME), on three relevant electrode surface compositions—Mg(0001), MgO(100), and MgCl2(0001)—are examined. The energetics of DME decomposition are highly dependent on the composition of the anode surface. On the pristine Mg surface, decompositio...
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