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. -CF 3 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.