Computational Design of New Magnesium Electrolytes with Improved Properties

摘要: In this work, we use computational design to examine 15 new electrolyte salt anions by performing chemical variations and mutations on the bis(trifluoromethane)sulfonamide (TFSI) anion. On basis of our calculations, propose two as potential candidates for magnesium energy-storage systems, which are evolved from TFSI with substitution sulfur atoms in modification functional groups. The applicability these anion salts is examined through comprehensive calculations using both first-principles well benchmarked classical molecular dynamics. We elucidate important properties anions, including electrochemical stability window, decomposition, preferred solvation structure, diffusion coefficient, other dynamical rationally designed molecules. Two found successfully avoid vulnerability during ion-pair charge-transfer reactions while retaining comparable or better performanc...