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Phase stability and sodium-vacancy orderings in a NaSICON electrode

Abstract : We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, NaxV2(PO4)3, for promising Na-ion batteries with high-power density. This is the first report of a computational temperature-composition phase diagram of the NaSICON-type electrode NaxV2(PO4)3. Based on our computational data, we identify a thermodynamically stable phase with a composition of Na2V2(PO4)3 and describe its structural features. We also identify another metastable configuration that can occur at room temperature, namely Na3.5V2(PO4)3. We unveil the crystal-structure and the electronic-structure origins of the ground-state compositions associated with specific Na/vacancy arrangements, which are driven by charge orderings on the vanadium sites. These results are significant for the optimization of high-energy and power density electrodes for sustainable Na-ion batteries.
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Contributor : Stéphane Toulin Connect in order to contact the contributor
Submitted on : Monday, December 6, 2021 - 4:33:29 PM
Last modification on : Tuesday, January 4, 2022 - 1:33:27 PM


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Ziliang Wang, Sunkyu Park, Zeyu Deng, Dany Carlier, Jean-Noel Chotard, et al.. Phase stability and sodium-vacancy orderings in a NaSICON electrode. Journal of Materials Chemistry A, Royal Society of Chemistry, 2022, 10 (1), pp.209-217. ⟨10.1039/D1TA09249A⟩. ⟨hal-03467608⟩



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