Two Layers of Computational Screening on Silaborane-based Clusters Filter Ca(SiB11H11CH3)2 as the Promising Electrolyte for Calcium-Ion Batteries
AbhiruchiSharma,AnsonThomas,PuneetGupta
Abstract
Silaborane-based electrolytes are investigated for CIBs using DFT and AIMD computations. DFT unveils higher stability of SiB11H11R− anions with −NCS and −CF3 substituents. AIMD analysis reveals that calcium salts based on −NCS and −CF3 substituted silaboranes decompose on Ca anode while the −CH3 substituted silaborane remains unaffected suggesting that Ca(SiB11H11CH3)2 is a promising electrolyte for CIBs.
