ACS Publications. Most Trusted. Most Cited. Most Read
My Activity
Recently Viewed
You have not visited any articles yet, Please visit some articles to see contents here.
CONTENT TYPES

Figure 1Loading Img

Exploration of NaSICON Frameworks as Calcium-Ion Battery Electrodes

  • Dereje Bekele Tekliye
    Dereje Bekele Tekliye
    Department of Materials Engineering, Indian Institute of Science, Bengaluru, 560012Karnataka, India
  • Ankit Kumar
    Ankit Kumar
    Department of Materials Engineering, Indian Institute of Science, Bengaluru, 560012Karnataka, India
    More by Ankit Kumar
  • Xie Weihang
    Xie Weihang
    Department of Materials Science and Engineering, National University of Singapore, Singapore117575, Singapore
    More by Xie Weihang
  • Thelakkattu Devassy Mercy
    Thelakkattu Devassy Mercy
    Vikram Sarabhai Space Centre, Thiruvananthapuram, 695022Kerala, India
  • Pieremanuele Canepa
    Pieremanuele Canepa
    Department of Materials Science and Engineering, National University of Singapore, Singapore117575, Singapore
    Department of Chemical and Biomolecular Engineering, National University of Singapore, Singapore117575, Singapore
  • , and 
  • Gopalakrishnan Sai Gautam*
    Gopalakrishnan Sai Gautam
    Department of Materials Engineering, Indian Institute of Science, Bengaluru, 560012Karnataka, India
    *Email: [email protected]
Cite this: Chem. Mater. 2022, 34, 22, 10133–10143
Publication Date (Web):November 11, 2022
https://doi.org/10.1021/acs.chemmater.2c02841
Copyright © 2022 American Chemical Society
Article Views
461
Altmetric
-
Citations
-
LEARN ABOUT THESE METRICS
Read OnlinePDF (4 MB)
Supporting Info (1)»

Abstract

Abstract Image

The development of energy storage technologies that are alternative to state-of-the-art lithium-ion batteries but exhibit similar energy densities, lower cost, and better safety is an important step in ensuring a sustainable energy future. Electrochemical systems based on calcium (Ca)-intercalation or deintercalation form such an alternative energy storage technology but require the development of intercalation electrode materials that exhibit reversible Ca-exchange with reasonable energy density and power density performance. To address this issue, we use first-principles calculations to screen over the wide chemical space of sodium superionic conductor (NaSICON) frameworks, with a chemical formula of CaxM2(ZO4)3 (where M = Ti, V, Cr, Mn, Fe, Co, or Ni and Z = Si, P, or S) for Ca electrode materials. We calculate the average Ca2+ intercalation voltage, the thermodynamic stability (at 0 K) of charged and discharged Ca-NaSICON, and the migration barriers of (meta)stable Ca-NaSICON compositions. Importantly, our calculations indicate CaxV2(PO4)3, CaxMn2(SO4)3, and CaxFe2(SO4)3 Ca-NaSICONs to be promising as Ca-cathodes. We find all silicate Ca-NaSICONs to be thermodynamically unstable and hence unsuitable as Ca-cathodes. We report the overall trends in the ground state Ca-vacancy configurations, besides voltages, stabilities, and migration barriers. Our work contributes to unearthing strategies for developing practical calcium-ion batteries, involving polyanionic intercalation frameworks.

Supporting Information

ARTICLE SECTIONS
Jump To

The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.chemmater.2c02841.

  • PAW potentials used, schematics of Ca-vacancy configurations of all Ca-NaSICONs considered, pictorial representations of all computed convex hulls at 0 K, list of decomposition products of unstable/metastable Ca-NaSICONs and adjacent phases of stable Ca-NaSICONs, and the migration barriers data (PDF)

Terms & Conditions

Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

Cited By

This article has not yet been cited by other publications.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

You’ve supercharged your research process with ACS and Mendeley!

STEP 1:
Click to create an ACS ID

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

MENDELEY PAIRING EXPIRED
Your Mendeley pairing has expired. Please reconnect

This website uses cookies to improve your user experience. By continuing to use the site, you are accepting our use of cookies. Read the ACS privacy policy.

CONTINUE