Rechargeable Mg battery cathode TiS3 with d–p orbital hybridized electronic structures

Abstract Rechargeable performance is realized in Mg batteries using a TiS 3 cathode without the nanometer-scale downsizing of electrode particles. The specific capacity is about 80 mAh/g for the first 50 cycles at room temperature. This observed specific capacity is comparable to that of the prototype cathode for Mg batteries. First-principles calculation indicates that TiS 3 is a semiconductor with d–p orbital hybridized electronic structures around the Fermi level. The reversible electrode performance is likely assisted by the delocalized electronic distribution over metal–ligand units through d–p orbital hybridization.