Exploring Properties of Boron-Basedsalt Electrolyte for Metal Ion Batteries

Abstract

Salt electrolytes in battery chemistry play an indispensable role in serving as the medium for the charge transfer and storage process. Research in the development of electrolyte salt is a challenging area to enhance the performance of electrolyte cells by facilitating the transportation of ions. In this work, we modeled boron-doped hetero-fullerene as anions for the salts of Li+ , Na+ , and Mg2+. We thoroughly examined the stabilities and physical properties, including the transport phenomenon in cyclic carbonate solvent, by using quantum mechanical and atomistic molecular dynamics simulation approaches. The results were compared to those obtained using common electrolyte salts such as LiBF4 and NaBF4 in similar solvents. Our first principle-based electrochemical calculations revealed that mostly the anions are stable against oxidative decomposition respective to the corresponding metal ions. Atomistic molecular dynamics simulations uncover the improvement of the transference number of the metal-ions. The solvation sheath and caging effects regulate the cations' lowfrequency vibrational spectral shift and modulate the ionic mobility heterogeneously. The temperature and electric field effects study exposed the efficacy of the proposed electrolyte salts.