hal.structure.identifier | Department of Materials Science and Engineering | |
dc.contributor.author | SINGH, Baltej | |
hal.structure.identifier | Department of Materials Science and Engineering | |
dc.contributor.author | WANG, Ziliang | |
hal.structure.identifier | Laboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS] | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
hal.structure.identifier | Réseau sur le stockage électrochimique de l'énergie [RS2E] | |
dc.contributor.author | PARK, Sunkyu | |
hal.structure.identifier | Department of Materials Engineering | |
dc.contributor.author | SAI GAUTAM, Gopalakrishnan | |
hal.structure.identifier | Laboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS] | |
hal.structure.identifier | Réseau sur le stockage électrochimique de l'énergie [RS2E] | |
dc.contributor.author | CHOTARD, Jean-Noel | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
hal.structure.identifier | Réseau sur le stockage électrochimique de l'énergie [RS2E] | |
hal.structure.identifier | Advanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI] | |
dc.contributor.author | CROGUENNEC, Laurence | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
hal.structure.identifier | Réseau sur le stockage électrochimique de l'énergie [RS2E] | |
hal.structure.identifier | Advanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI] | |
dc.contributor.author | CARLIER, Dany | |
hal.structure.identifier | Department of Materials Science and Engineering | |
hal.structure.identifier | University of California [Santa Barbara] [UC Santa Barbara] | |
dc.contributor.author | CHEETHAM, Anthony | |
hal.structure.identifier | Laboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS] | |
hal.structure.identifier | Réseau sur le stockage électrochimique de l'énergie [RS2E] | |
hal.structure.identifier | Advanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI] | |
dc.contributor.author | MASQUELIER, Christian | |
hal.structure.identifier | Department of Materials Science and Engineering | |
hal.structure.identifier | Chemical and Biomolecular Engineering | |
dc.contributor.author | CANEPA, Pieremanuele | |
dc.date.issued | 2021 | |
dc.identifier.issn | 2050-7488 | |
dc.description.abstractEn | 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. | |
dc.description.sponsorship | Laboratory of excellency for electrochemical energy storage | |
dc.language.iso | en | |
dc.publisher | Royal Society of Chemistry | |
dc.title.en | A Chemical map of NaSiCON electrode materials for sodium-ion batteries | |
dc.type | Article de revue | |
dc.identifier.doi | 10.1039/D0TA10688G | |
dc.subject.hal | Chimie/Matériaux | |
bordeaux.journal | Journal of Materials Chemistry A | |
bordeaux.page | 281-292 | |
bordeaux.volume | 9 | |
bordeaux.issue | 1 | |
bordeaux.peerReviewed | oui | |
hal.identifier | hal-03025988 | |
hal.version | 1 | |
hal.popular | non | |
hal.audience | Internationale | |
hal.origin.link | https://hal.archives-ouvertes.fr//hal-03025988v1 | |
bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Materials%20Chemistry%20A&rft.date=2021&rft.volume=9&rft.issue=1&rft.spage=281-292&rft.epage=281-292&rft.eissn=2050-7488&rft.issn=2050-7488&rft.au=SINGH,%20Baltej&WANG,%20Ziliang&PARK,%20Sunkyu&SAI%20GAUTAM,%20Gopalakrishnan&CHOTARD,%20Jean-Noel&rft.genre=article | |