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

doi:10.1039/D0TA10688G

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SINGH, Baltej
Department of Materials Science and Engineering

WANG, Ziliang
Department of Materials Science and Engineering

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]

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Ce document a été publié dans

Journal of Materials Chemistry A. 2021, vol. 9, n° 1, p. 281-292

Royal Society of Chemistry

Résumé en anglais

Na-ion batteries are promising devices for smart grids and electric vehicles due to cost effectiveness arising from the overall abundance of sodium (Na) and its even geographical distribution. Among other factors, the energy density of Na-ion batteries is limited by the positive electrode chemistry. NaSICON-based positive electrode materials are known for their wide range of electrochemical potentials, high ionic conductivity, and most importantly their structural and thermal stabilities. Using first- principles calculations, we chart the chemical space of 3d transition metal-based NaSICON phosphates of formula NaxMM’(PO4)3 (with M and M’= Ti, V, Cr, Mn, Fe, Co and Ni), to analyze their thermodynamic stabilities and the intercalation voltages for Na+ ions. Specifically, we computed the Na insertion voltages and related properties of 28 distinct NaSICON compositions. We investigated the thermodynamic stability of Na-intercalation in previously unreported NaxMn2(PO4)3 and NaxVCo(PO4)3 . The calculated quaternary phase diagrams of the Na-P-O-Co and Na-P-O-Ni chemical systems explain the origin of the suspected instability of Ni and Co-based NaSICON compositions. From our analysis, we are also able to rationalize anomalies in previously reported experimental data in this diverse and important chemical space.< Réduire

DOI

http://dx.doi.org/10.1039/D0TA10688G

Project ANR

Laboratory of excellency for electrochemical energy storage

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