Insights into the stability of magnesium borate salts for rechargeable magnesium batteries from AIMD simulations

We present AIMD simulations for the stability of boron-center salts, Mg[B(Ohfip)(4)](2) and Mg[B(Otfe)(4)](2), compared to Mg(TFSI)(2), and provide a visible reaction process at the atomic level. -CF3 groups have a positive effect on the electrochemical performance, and C atoms do not easily fall off from the anion groups to form a SEI in Mg[B(Ohfip)(4)](2), which will help to find high-performance magnesium electrolytes.