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

Rechargeable performance is realized in Mg batteries using a TiS3 cathode without the nanometer-scale downsizing of electrode particles. The specific capacity is about 80mAh/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 TiS3 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. (C) 2016 The Japan Society of Applied Physics