Dataset

cathode_materials_for_rechargeable_Ca_batteries_CM2021


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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 10,840
Number of Atoms 1,034,770
Links https://doi.org/10.24435/materialscloud:3n-e8
http://doi.org/10.1038/s41598-019-46002-4
Configuration Sets by Name cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_cloud_CaFeSO — Configurations from CaFeSO calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset
cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_cloud_CaV2P4O14 — Configurations from CaV2P4O14 calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset
cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_cloud_melilite — Configurations from melilite calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset,()
cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_cloud_VPO — Configurations from VPO calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset
cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_SI_cloud_Ca3MnN3 — Configurations from Ca3MnN3 calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset, SI data
cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_SI_cloud_CaCoSO — Configurations from CaCoSO calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset, SI data
cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_SI_cloud_CaMnP2O7 — Configurations from CaMnP2O7 calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset, SI data
cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_SI_cloud_CaNiN — Configurations from CaNiN calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset, SI data
cathode_materials_for_rechargeable_Ca_batteries_CM2021_ICSD_SI_cloud_CaV2P2O10 — Configurations from CaV2P2O10 calculations from cathode_materials_for_rechargeable_Ca_batteries_CM2021 dataset, SI data
Configuration Sets by ID CS_vf53yhreoydr_0
CS_4ek1fhfvgkht_0
CS_gx9fg92xbny0_0
CS_kg5xpz5b76xb_0
CS_f4edbtp6qo87_0
CS_6rcuzwz4l0ly_0
CS_7aq415klxvqf_0
CS_897v34vumn3n_0
CS_qkxyss4n5ocj_0
Calculated Properties
ColabFit ID DS_s00e64z80ujy_0
Files colabfitspec.json

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