Enlisting Potential Cathode Materials for Rechargeable Ca Batteries

The development of rechargeable batteries based on a Ca metal anode demands the identification suitable cathode materials. This work investigates potential application variety compounds, which are selected from inorganic crystal structural database, considering 3d-transition oxysulfides, pyrophosphates, silicates, nitrides, and phosphates with maximum four different chemical elements in their composition. Cathode performances CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, Co), CaV2(P2O7)2, Ca(VO)2(PO4)2, ?-VOPO4 evaluated through calculation operation voltages, volume changes associated redox reaction, mobility Ca2+ ions. Some materials exhibit attractive specific capacities intercalation voltages combined energy barriers for migration around 1 eV (CaFeSO, Ca2FeSi2O7, CaV2(P2O7)2). Based Density Functional Theory results, ?I-VOPO4 is identified as theoretical capacity 312 mAh/g, an average voltage 2.8 calculated below 0.65 eV.