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arXiv · 1907.03320

Ionic Transport in Potential Coating Materials for Mg Batteries

Tina Chen·Gopalakrishnan Sai Gautam·Pieremanuele Canepa
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Abstract

A major bottleneck for the development of Mg batteries is the identification of liquid electrolytes that are simultaneously compatible with the Mg-metal anode and high-voltage cathodes. One strategy to widen the stability windows of current non-aqueous electrolytes is to introduce protective coating materials at the electrodes, where coating materials are required to exhibit swift Mg transport. In this work, we use a combination of first-principles calculations and ion-transport theory to evaluate the migration barriers for nearly 27 Mg-containing binary, ternary, and quaternary compounds spanning a wide chemical space. Combining mobility, electronic band gaps, and stability requirements, we identify MgSiN$_2$, MgI$_2$, MgBr$_2$, MgSe, and MgS as potential coating materials against the highly reductive Mg metal anode, and we find MgAl$_2$O$_4$ and Mg(PO$_3$)$_2$ to be promising materials against high-voltage oxide cathodes (up to $\sim$3~V).

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Tina Chen, Gopalakrishnan Sai Gautam, Pieremanuele Canepa. 2019-07-07. Ionic Transport in Potential Coating Materials for Mg Batteries. https://arxiv.org/abs/1907.03320

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