Issue 30, 2024

Fluoride frameworks as potential calcium battery cathodes

Abstract

Calcium batteries (CBs) are potential next-generation energy storage devices, offering a promising alternative to lithium-ion batteries due to their theoretically high energy density, better safety, and lower costs associated with the natural abundance of calcium. However, the limited availability of positive electrode (cathode) materials has constrained the development of CBs so far. Given the similar ionic radii of Na+ and Ca2+, structures that are effective at reversibly intercalating Na+ may be able to reversibly intercalate Ca2+ as well. In this context, transition metal fluorides (TMFs) exhibiting weberite and perovskite structures that are known for intercalating Na+ form an interesting set of possible CB cathode frameworks. Thus, we use first principles calculations to explore weberite and perovskite TMFs as CB cathodes, of compositions CaxM2F7 and CaxMF3, respectively, where M = Ti, V, Cr, Mn, Fe, Co, or Ni. We systematically evaluate key cathode properties, including the ground state structure, average Ca-intercalation voltage, thermodynamic stability (at 0 K), theoretical capacity, and Ca2+ migration barriers. Importantly, we identify CaxCr2F7 and CaxMn2F7 weberite frameworks as promising Ca-cathodes. Our study not only unveils potential CB cathodes but also paves the way for further advancement in TMF-based intercalation cathodes, diversifying the chemical space for next-generation energy storage systems.

Graphical abstract: Fluoride frameworks as potential calcium battery cathodes

Supplementary files

Article information

Article type
Paper
Submitted
08 Apr 2024
Accepted
12 Jun 2024
First published
13 Jun 2024

J. Mater. Chem. A, 2024,12, 18993-19007

Fluoride frameworks as potential calcium battery cathodes

D. B. Tekliye and G. Sai Gautam, J. Mater. Chem. A, 2024, 12, 18993 DOI: 10.1039/D4TA02426E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements