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An Original Empirical Method for Simulating V L 2,3 Edges: The Example of KVPO4F and KVOPO4 Cathode Materials

hal.structure.identifierEuropean Synchrotron Radiation Facility [Grenoble] [ESRF]
hal.structure.identifierIstituto per lo Studio dei Materiali Nanostrutturati
dc.contributor.authorLONGO, Alessandro
hal.structure.identifierInstitut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM]
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.authorWERNERT, Romain
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
hal.structure.identifierSynchrotron SOLEIL [SSOLEIL]
dc.contributor.authorIADECOLA, Antonella
hal.structure.identifierEuropean Synchrotron Radiation Facility [Grenoble] [ESRF]
dc.contributor.authorSAHLE, Christoph
hal.structure.identifierInstitut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM]
hal.structure.identifierRéseau sur le stockage électrochimique de l'énergie [RS2E]
hal.structure.identifierAdvanced Lithium Energy Storage Systems - ALISTORE-ERI [ALISTORE-ERI]
dc.contributor.authorSTIEVANO, Lorenzo
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.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
hal.structure.identifierEuropean Synchrotron Radiation Facility [Grenoble] [ESRF]
dc.contributor.authorMIRONE, Alessandro
dc.date.issued2022-11-24
dc.identifier.issn1932-7447
dc.description.abstractEnReversible chemical reactions are the most common mechanism storing electrochemical energy in M-ion batteries (M = Li, Na, K....). At the positive electrode, these transformations consist in the solid-state oxidation or reduction of transition metal ions going along with the reversible (de)intercalation of an alkali cation from the crystal structure. X-ray spectroscopies are among the most suitable tools to unveil and monitor these reactions. The interpretation of experimental spectra, however, is not trivial. This is particularly true in V-based positive electrodes since the variety of oxidation states of vanadium as well as its coordination and bonding geometries may lead to complex spectroscopic features that call for ab initio modeling to understand the spectra. Here we show not only that V L2,3-edge X-ray Raman spectra can effectively be modeled by a full ab initio approach but also that the empirically obtained Hamiltonian parameters can reproduce shape and intensity of the experimental spectra from a given coordination geometry. In a broader context, our study shows that inexpensive empirical calculations provide highly reliable information and help solve the electronic structure of transition metal oxides compounds, which governs the electrochemical behavior in M-ion batteries. The promising results shown here underline the efficiency of this strategy for X-ray spectroscopy data analysis, which can be generalized and extended to the wider family of vanadium phosphate-based polyanionic compounds. Such an approach can in principle be extended to any transition metal-based material.
dc.description.sponsorshipVers des batteries innovantes K-ion - ANR-19-CE05-0026
dc.description.sponsorshipLaboratory of excellency for electrochemical energy storage - ANR-10-LABX-0076
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.title.enAn Original Empirical Method for Simulating V L 2,3 Edges: The Example of KVPO4F and KVOPO4 Cathode Materials
dc.typeArticle de revue
dc.identifier.doi10.1021/acs.jpcc.2c05334
dc.subject.halChimie/Matériaux
dc.subject.halChimie/Chimie théorique et/ou physique
bordeaux.journalJournal of Physical Chemistry C
bordeaux.page19782-19791
bordeaux.volume126
bordeaux.issue46
bordeaux.peerReviewedoui
hal.identifierhal-03872596
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03872596v1
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