Tekliye, DB and Kumar, A and Weihang, X and Mercy, TD and Canepa, P and Sai Gautam, G (2022) Exploration of NaSICON Frameworks as Calcium-Ion Battery Electrodes. In: Chemistry of Materials . 10133 -10143.
Full text not available from this repository.Abstract
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.
| Item Type: | Journal Article |
|---|---|
| Publication: | Chemistry of Materials |
| Publisher: | American Chemical Society |
| Additional Information: | The copyright for this article belongs to American Chemical Society. |
| Keywords: | Calcium; Calculations; Cathodes; Electrochemical electrodes; Energy storage; Ground state; Iron compounds; Lithium-ion batteries; Silicates; Solid electrolytes, Battery electrode; Calcium ions; Electrode material; Energy density; Energy storage technologies; Ion batteries; Low-costs; Migration barriers; State of the art; Sustainable energy, Ions |
| Department/Centre: | Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy) |
| Date Deposited: | 04 Jan 2023 06:47 |
| Last Modified: | 04 Jan 2023 06:47 |
| URI: | https://eprints.iisc.ac.in/id/eprint/78718 |
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