×

Recommended by

Indexed by

Enlisting potential cathode materials for rechargeable Ca batteries.

M. Elena Arroyo-de Dompablo1*, 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), doi: 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

No Explore or Discover sections associated with this archive record.

Files

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

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

VASP Ca batteries Cathode materials NEB H2020

Version history:

2021.52 (version v1) [This version] Apr 01, 2021 DOI10.24435/materialscloud:4j-gj