As the world's energy demands continue to climb, the need for inexpensive and efficient electrical energy storage becomes more and more important. To address these demands, several scientists have attempted to employ the promising properties of magnesium (Mg) [e.g. high volumetric capacity, abundance, stability] within battery anode materials. However, Mg-battery development has continued to be hindered by the inability of Mg2+ to pass through the solid-electrolyte interface (SEI) formed by electrolyte reduction. To address the SEI issue, this study utilized density functional theory (DFT) to calculate electrochemical windows for a wide variety of aluminum-chloride-complex (ACC) electrolyte species of the form RxAlCl4- x. It was discovered that redox potentials increase as the number of R-groups (“x”) increases and that the choice of solvent makes a negligible difference in the computational results. Additionally, it appeared that the choice of three DFT parameters - solvation model, basis set, and functional - notably impacted the DFT output. Given these results, one could likely produce a magnesium battery with a wide electrochemical window by properly tuning the R-groups of the ACC series, avoiding the SEI problem altogether. During this summer, I had the good fortune of being able to explore Europe on my weekends, which allowed me to see countless beautiful places and meet amazing people. This experience helped immerse me in the German culture and allowed me to discover my own inner independence.

Summer in Germany: Computational electrochemistry, magnesium batteries, and self-discovery

253rd National Meeting (2017)

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