Dataset
cathode_materials_for_rechargeable_Ca_batteries_CM2021
Species content of dataset
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| Name | cathode_materials_for_rechargeable_Ca_batteries_CM2021 |
|---|---|
| Extended ID | cathode_materials_for_rechargeable_Ca_batteries_CM2021__Dompablo-Casals__DS_s00e64z80ujy_0 |
| Description | Data from the publication "Enlisting Potential Cathode Materials for Rechargeable Ca Batteries". 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). |
| Authors |
M. Elena Arroyo-de Dompablo Jose Luis Casals |
| DOI |
10.60732/49ecd7c5
https://commons.datacite.org/doi.org/10.60732/49ecd7c5 https://doi.datacite.org/dois/10.60732%2F49ecd7c5 https://doi.org/10.60732/49ecd7c5 Cite as: Dompablo, M. E. A., and Casals, J. L. "cathode materials for rechargeable Ca batteries CM2021." ColabFit, 2021. https://doi.org/10.60732/49ecd7c5. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ca (9.62%)
Co (0.69%) Fe (2.54%) Mn (0.98%) N (0.62%) Ni (0.47%) O (61.55%) P (10.68%) S (1.46%) Si (3.56%) V (7.83%) |
| Number of Configurations | 10,839 |
| Number of Atoms | 1,034,708 |
| Publication Link | http://doi.org/10.1038/s41598-019-46002-4 |
| Data Source Link | https://doi.org/10.24435/materialscloud:3n-e8 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_s00e64z80ujy_0 |
| Downloads | 6 |
| Files | colabfitspec.json |
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