Local atomic and electronic structure in the LiVPO4(F,O) tavorite-type materials from solid-state NMR combined with DFT calculations
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 | BAMINE, Tahya | |
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 | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | BOIVIN, Edouard | |
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 | 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 | Conditions Extrêmes et Matériaux : Haute Température et Irradiation [CEMHTI] | |
hal.structure.identifier | Réseau sur le stockage électrochimique de l'énergie [RS2E] | |
dc.contributor.author | SALAGER, Elodie | |
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 | |
dc.date.issued | 2020 | |
dc.identifier.issn | 0749-1581 | |
dc.description.abstractEn | 7Li, 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 VIVO vanadyl bonds with a very specific electronic structure and possible cooperative effect along the chain. | |
dc.description.sponsorship | Laboratory of excellency for electrochemical energy storage - ANR-10-LABX-0076 | |
dc.description.sponsorship | Development of New High Voltage Positive Electrodes for Sustainable Li-Ion Batteries - ANR-12-PRGE-0005 | |
dc.language.iso | en | |
dc.publisher | Wiley | |
dc.subject.en | 19 F | |
dc.subject.en | DFT | |
dc.subject.en | solid-state | |
dc.subject.en | 31 P | |
dc.subject.en | 7 Li | |
dc.subject.en | NMR | |
dc.subject.en | paramagnetic | |
dc.subject.en | RFDR | |
dc.subject.en | Fermi contact shift | |
dc.subject.en | Li-ion battery | |
dc.subject.en | electrode material | |
dc.title.en | Local atomic and electronic structure in the LiVPO4(F,O) tavorite-type materials from solid-state NMR combined with DFT calculations | |
dc.type | Article de revue | |
dc.identifier.doi | 10.1002/mrc.5059 | |
dc.subject.hal | Chimie/Matériaux | |
dc.subject.hal | Chimie/Chimie inorganique | |
dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
bordeaux.journal | Magnetic Resonance in Chemistry | |
bordeaux.page | 1109-1117 | |
bordeaux.volume | 58 | |
bordeaux.issue | 11 | |
bordeaux.peerReviewed | oui | |
hal.identifier | hal-02945311 | |
hal.version | 1 | |
hal.popular | non | |
hal.audience | Internationale | |
hal.origin.link | https://hal.archives-ouvertes.fr//hal-02945311v1 | |
bordeaux.COinS | ctx_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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