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Local atomic and electronic structure in the LiVPO4(F,O) tavorite-type materials from solid-state NMR combined with DFT calculations

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.authorBAMINE, Tahya
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorBOIVIN, Edouard
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [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.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.identifierConditions Extrêmes et Matériaux : Haute Température et Irradiation [CEMHTI]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
dc.contributor.authorSALAGER, Elodie
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
dc.date.issued2020
dc.identifier.issn0749-1581
dc.description.abstractEn7Li, 31P, and 19F solid‐state nuclear magnetic resonance (NMR) spectroscopy was used to investigate the local arrangement of oxygen and fluorine in LiVPO4F1‐yOy materials, interesting as positive electrode materials for Li‐ion batteries. From the evolution of the 1D spectra versus y, 2D 7Li radiofrequency‐driven recoupling (RFDR) experiments combined, and a tentative signal assignment based on density functional theory (DFT) calculations, it appears that F and O are not randomly dispersed on the bridging X position between two X–VO4–X octahedra (X = O or F) but tend to segregate at a local scale. Using DFT calculations, we analyzed the impact of the different local environments on the local electronic structure. Depending on the nature of the VO4X2 environments, vanadium ions are either in the +III or in the +IV oxidation state and can exhibit different distributions of their unpaired electron(s) on the d orbitals. Based on those different local electronic structures and on the computed Fermi contact shifts, we discuss the impact on the spin transfer mechanism on adjacent nuclei and propose tentative signal assignments. The O/F clustering tendency is discussed in relation with the formation of short VIVO vanadyl bonds with a very specific electronic structure and possible cooperative effect along the chain.
dc.description.sponsorshipLaboratory of excellency for electrochemical energy storage - ANR-10-LABX-0076
dc.description.sponsorshipDevelopment of New High Voltage Positive Electrodes for Sustainable Li-Ion Batteries - ANR-12-PRGE-0005
dc.language.isoen
dc.publisherWiley
dc.subject.en19 F
dc.subject.enDFT
dc.subject.ensolid-state
dc.subject.en31 P
dc.subject.en7 Li
dc.subject.enNMR
dc.subject.enparamagnetic
dc.subject.enRFDR
dc.subject.enFermi contact shift
dc.subject.enLi-ion battery
dc.subject.enelectrode material
dc.title.enLocal atomic and electronic structure in the LiVPO4(F,O) tavorite-type materials from solid-state NMR combined with DFT calculations
dc.typeArticle de revue
dc.identifier.doi10.1002/mrc.5059
dc.subject.halChimie/Matériaux
dc.subject.halChimie/Chimie inorganique
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalMagnetic Resonance in Chemistry
bordeaux.page1109-1117
bordeaux.volume58
bordeaux.issue11
bordeaux.peerReviewedoui
hal.identifierhal-02945311
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-02945311v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Magnetic%20Resonance%20in%20Chemistry&rft.date=2020&rft.volume=58&rft.issue=11&rft.spage=1109-1117&rft.epage=1109-1117&rft.eissn=0749-1581&rft.issn=0749-1581&rft.au=BAMINE,%20Tahya&BOIVIN,%20Edouard&MASQUELIER,%20Christian&CROGUENNEC,%20Laurence&SALAGER,%20Elodie&rft.genre=article


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