Rechargeable Mg battery cathode TiS_3 with d-p orbital hybridized electronic structures

摘要

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.