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LiMSO(4)F (M = Fe, Co and Ni): promising new positive electrode materials through the DFT microscope.

hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS]
dc.contributor.authorFRAYRET, Christine
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorVILLESUZANNE, Antoine
hal.structure.identifierMaterials Department
dc.contributor.authorSPALDIN, Nicola
hal.structure.identifierMaterials Department
dc.contributor.authorBOUSQUET, Eric
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS]
dc.contributor.authorCHOTARD, Jean-Noël
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS]
dc.contributor.authorRECHAM, Nadir
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS]
dc.contributor.authorTARASCON, Jean‐marie
dc.date.issued2010
dc.identifier.issn1463-9076
dc.description.abstractEnA theoretical study of the lithium intercalated LiMSO(4)F and deintercalated MSO(4)F systems, where M = Fe, Co and Ni has been performed within the framework of density functional theory. Beyond predictions of structural evolution and average voltages versus a lithium electrode, we have applied partial density of states and Bader's topological analysis of the electron density to the study of lithium deintercalation. Upon lithium extraction, charge rearrangement occurs for nickel between different d-orbitals, but with little net positive charge gain, while cobalt and iron atoms end up with a clear oxidized state. The participation of oxygen ions in accepting the electron of the lithium is thus enhanced for LiNiSO(4)F. However, this effect does not affect the long-range electrostatic interactions a lot in the lithiated phase, since the valence of all transition metals is very close due to initial lower oxidized state for the Ni atom in the host. It is found that this is not essentially a long-range electrostatic interaction within the lithiated phase but within the host which explains, at least partly, the increase in voltage by passing from Fe to Ni. Our results also shed light upon the possibility of getting an approximate evaluation of the local strain associated with delithiation from the atomic volume evolutions, which are also likely to affect the electrochemical potential.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.title.enLiMSO(4)F (M = Fe, Co and Ni): promising new positive electrode materials through the DFT microscope.
dc.typeArticle de revue
dc.identifier.doi10.1039/c0cp00517g
dc.subject.halChimie/Matériaux
bordeaux.journalPhysical Chemistry Chemical Physics
bordeaux.page15512-15522
bordeaux.volume12
bordeaux.issue47
bordeaux.peerReviewedoui
hal.identifierhal-00547559
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00547559v1
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