M. Elena Arroyo-de Dompablo^1*, Jose Luis Casals¹

1 Departamento de Química Inorgánica, Facultad de Cc. Químicas, Universidad Complutense de Madrid, 28040, Madrid, Spain

* Corresponding authors emails: e.arroyo@quim.ucm.es

DOI10.24435/materialscloud:4j-gj [version v1]

Publication date: Apr 01, 2021

How to cite this record

M. Elena Arroyo-de Dompablo, Jose Luis Casals, Enlisting potential cathode materials for rechargeable Ca batteries., Materials Cloud Archive 2021.52 (2021), https://doi.org/10.24435/materialscloud:4j-gj

Description

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).

Materials Cloud sections using this data

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File name	Size	Description
README.txt MD5md5:19e8b113f354cdfb233b4ac67247b068	354 Bytes	Readme file
ICSD_cloud.tar MD5md5:3b7ed1b2d4e4c745c2c0181eee3b7f23	194.0 MiB	data file of the main manuscript
SI_ICSD_cloud.tar MD5md5:fe530178025dffbcbe73049369adcb1e	80.0 MiB	data file of the Supplementary Information

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External references

Keywords

VASP Ca batteries Cathode materials NEB H2020