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A Chemical map of NaSiCON electrode materials for sodium-ion batteries

hal.structure.identifierDepartment of Materials Science and Engineering
dc.contributor.authorSINGH, Baltej
hal.structure.identifierDepartment of Materials Science and Engineering
dc.contributor.authorWANG, Ziliang
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 [LRCS]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
dc.contributor.authorPARK, Sunkyu
hal.structure.identifierDepartment of Materials Engineering
dc.contributor.authorSAI GAUTAM, Gopalakrishnan
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 [LRCS]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
dc.contributor.authorCHOTARD, Jean-Noel
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
hal.structure.identifierAdvanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI]
dc.contributor.authorCROGUENNEC, Laurence
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
hal.structure.identifierAdvanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI]
dc.contributor.authorCARLIER, Dany
hal.structure.identifierDepartment of Materials Science and Engineering
hal.structure.identifierUniversity of California [Santa Barbara] [UC Santa Barbara]
dc.contributor.authorCHEETHAM, Anthony
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 [LRCS]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
hal.structure.identifierAdvanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI]
dc.contributor.authorMASQUELIER, Christian
hal.structure.identifierDepartment of Materials Science and Engineering
hal.structure.identifierChemical and Biomolecular Engineering
dc.contributor.authorCANEPA, Pieremanuele
dc.date.issued2021
dc.identifier.issn2050-7488
dc.description.abstractEnNa-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.
dc.description.sponsorshipLaboratory of excellency for electrochemical energy storage - ANR-10-LABX-0076
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.title.enA Chemical map of NaSiCON electrode materials for sodium-ion batteries
dc.typeArticle de revue
dc.identifier.doi10.1039/D0TA10688G
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Materials Chemistry A
bordeaux.page281-292
bordeaux.volume9
bordeaux.issue1
bordeaux.peerReviewedoui
hal.identifierhal-03025988
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03025988v1
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