WANG, Ziliang; PARK, Sunkyu; DENG, Zeyu; CARLIER, Dany; CHOTARD, Jean-Noel; CROGUENNEC, Laurence; SAI GAUTAM, Gopalakrishnan; CHEETHAM, Anthony; MASQUELIER, Christian; CANEPA, Pieremanuele

doi:10.1039/D1TA09249A

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WANG, Ziliang
Department of Materials Science and Engineering [Singapore]

PARK, Sunkyu
Laboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS]
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Réseau sur le stockage électrochimique de l'énergie [RS2E]

DENG, Zeyu
Department of Materials Science and Engineering [Singapore]

Idioma

Article de revue

Este ítem está publicado en

Journal of Materials Chemistry A. 2022, vol. 10, n° 1, p. 209-217

Royal Society of Chemistry

Resumen en inglés

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.< Leer menos

DOI

http://dx.doi.org/10.1039/D1TA09249A

Proyecto ANR

Laboratory of excellency for electrochemical energy storage - ANR-10-LABX-0076

Orígen

Importado de Hal

Centros de investigación

Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB) - UMR 5026