Prospects for Improved Magnesocene‐Based Magnesium Battery Electrolytes

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Abstract
Magnesium batteries are currently attracting a lot of interest as a next generation battery technology. One critical issue is to find a suitable electrolyte and herein we explore an electrolyte based on magnesocene (MgCp2) in tetrahydrofuran (THF), aiming for low‐voltage Mg batteries, with respect to: Mg plating characteristics, electrochemical stability windows, electrolyte speciation, and electrolyte decomposition reactions; both experimentally and computationally. Overall, the electrolyte does not seem to decompose on a Mg metal anode and most likely reduced solvation of Mg2+ by the Cp− anion is important and species such as MgCp2THF2 may play an important role for Mg plating with small overpotential. The oxidation limit is largely determined by the Cp− anion and density functional theory predicted oxidation reactions point to polymerized end‐products to be possible. Furthermore, in silico substitution studies enable us to establish the prospects of some Cp− anion derivatives to further improve the oxidative stability, but still the Mg2+ solvation must be monitored for ease of reduction and Mg plating.

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