RT Journal Article
T1 Enlisting potential cathode materials for rechargeable Ca batteries
A1 Torres, Arturo
A1 Casals, Jose Luis
A1 Arroyo De Dompablo, María Elena
AB The development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of a variety of compounds, which are selected from the inorganic crystal structural database, considering 3d-transition metal oxysulfides, pyrophosphates, silicates, nitrides, and phosphates with a maximum of four different chemical elements in their composition. Cathode performances of CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, and Co), CaV2(P2O7)2, Ca(VO)2(PO4)2, and α-VOPO4 are evaluated through the calculation of operation voltages, volume changes associated with the redox reaction, and mobility of Ca2+ ions. Some materials exhibit attractive specific capacities and intercalation voltages combined with energy barriers for Ca migration around 1 eV (CaFeSO, Ca2FeSi2O7, and CaV2(P2O7)2). Based on the Density Functional Theory results, αI-VOPO4 is identified as a potential Ca cathode with a maximum theoretical specific capacity of 312 mAh/g, an average intercalation voltage of 2.8 V, and calculated energy barriers for Ca migration below 0.65 eV.
PB American Chemical Society
SN 1520-5002
YR 2021
FD 2021
LK https://hdl.handle.net/20.500.14352/91049
UL https://hdl.handle.net/20.500.14352/91049
LA eng
NO Arturo Torres, José Luis Casals, and M. Elena Arroyo-de Dompablo Chemistry of Materials 2021 33 (7), 2488-2497
NO European Commission
DS Docta Complutense
RD 6 abr 2025