2026-05-02T16:41:09Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:783 2021-04-01T22:13:07Z openaire_data community-mcarchive

Arroyo-de Dompablo, M. Elena Arroyo-de Dompablo, M. Elena Casals, Jose Luis 2021-04-01 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 In-organic Crystal Structural Database (ICSD) considering 3d-transition metal oxysulphides, pyrophosphates, silicates, nitrides, and phosphates with a maximum of four different chemical elements in their composition. Cathode perfor-mance of CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, Co), CaV2(P2O7)2, Ca(VO)2(PO4)2 and α-VOPO4 is evaluated throughout the calculation of operation voltages, volume changes associated to 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 DFT 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 (GGA functional). text/plain application/x-tar application/x-tar text/markdown https://doi.org/10.24435/materialscloud:4j-gj oai:materialscloud.org:783 mcid:2021.52 eng Materials Cloud https://doi.org/10.1021/acs.chemmater.0c04741 https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.0c04741 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:4x-2k info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode VASP Ca batteries Cathode materials NEB H2020 Enlisting potential cathode materials for rechargeable Ca batteries. info:eu-repo/semantics/other