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Structure and electronic structure evolution of P2-NaxCoO2 phases from X-ray diffraction and 23Na magic angle spinning nuclear magnetic resonance

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorBIECHER, Yohan
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorBAUX, Anthony
hal.structure.identifierALBA Synchrotron light source [Barcelone]
dc.contributor.authorFAUTH, François
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDELMAS, Claude
hal.structure.identifierDepartment of Chemistry & Chemical Biology
dc.contributor.authorGOWARD, Gillian
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCARLIER, Dany
dc.date.issued2022
dc.identifier.issn0897-4756
dc.description.abstractEnP2-Na 0.70 CoO 2 is considered as a model material for positive electrode application in Na-ion batteries. In this paper, we report an in-depth study and characterization of P2-Na x CoO 2 system, in order to understand the material evolution from the point of view of structure at different scales and electronic properties upon charge up to high voltage (4.6 V). Using a combination of ex-situ and operando XRD and ex situ 23 Na MAS NMR we discuss the structural changes occurring due to the deintercalation of Na + ions from the interlayer slabs and the change in the electronic structure and magnetic properties. The XRD study allows discussing the general evolution in relation with previous works. The novelty lies here in the observation for the first time of an ordered phase for x=1/3 appearing between above 4.3 V followed by a disordering in the slabs stacking for higher voltages. The combination of the data obtained by the different techniques allowed the interpretation of the NMR shift and shape evolution versus the Na content. This study reveals a complex behavior due to the presence of localized and delocalized electrons whose relative proportions is changing versus Na content.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.subject.enChemical structure
dc.subject.enDiffraction
dc.subject.enElectronic structure
dc.subject.enIons
dc.subject.enMaterials
dc.title.enStructure and electronic structure evolution of P2-NaxCoO2 phases from X-ray diffraction and 23Na magic angle spinning nuclear magnetic resonance
dc.typeArticle de revue
dc.identifier.doi10.1021/acs.chemmater.2c01055
dc.subject.halChimie/Matériaux
dc.subject.halChimie/Chimie inorganique
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalChemistry of Materials
bordeaux.page6431–6439
bordeaux.volume34
bordeaux.issue14
bordeaux.peerReviewedoui
hal.identifierhal-03713543
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03713543v1
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