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

Abstract

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.