DFT modeling of NMR contact shift mechanism in the ideal LiNi2O4 spinel and application to thermally treated layered Li0.5NiO2
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | CHAZEL, Cédric | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MÉNÉTRIER, Michel | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | CARLIER-LARREGARAY, Dany | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | CROGUENNEC, Laurence | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | DELMAS, Claude | |
| dc.date.issued | 2007 | |
| dc.identifier.issn | 0897-4756 | |
| dc.description.abstractEn | LiNi2O4 spinel-type phases were prepared by thermal treatment of electrochemically deintercalated layered Li~0.5NiO2. The phase transformation was followed by 7Li NMR, showing a gradual change of the signal from the layered compound. The characteristic signal of the latter (related to local Li/vacancy and Ni3+/Ni4+ ordering) vanishes after heating to 150 C and is replaced by a new signal showing faster exchange kinetics (originating from Ni3+/Ni4+ hopping around Li), which progressively transforms into a broad distribution of signals. Around 200 C, a set of three positively shifted signals is observed, corresponding to the appearance of the spinel phase as seen from XRD; these signals disappear after heating to 240 C, corresponding to the beginning of decomposition of the spinel into a disordered Rm type phase with oxygen evolution as previously shown by Guilmard et al. (Chem. Mater. 2003, 15, 4476 and 4484)... | |
| dc.language.iso | en | |
| dc.publisher | American Chemical Society | |
| dc.subject.en | DFT | |
| dc.subject.en | Spinel | |
| dc.subject.en | Inorganic coumpounds | |
| dc.subject.en | Layered compounds | |
| dc.subject.en | Contact shift mechanism | |
| dc.subject.en | LiNiO4 | |
| dc.title.en | DFT modeling of NMR contact shift mechanism in the ideal LiNi2O4 spinel and application to thermally treated layered Li0.5NiO2 | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1021/cm070324n | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Chemistry of Materials | |
| bordeaux.page | 4166-4173 | |
| bordeaux.volume | 19 | |
| bordeaux.issue | 17 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00179090 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00179090v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemistry%20of%20Materials&rft.date=2007&rft.volume=19&rft.issue=17&rft.spage=4166-4173&rft.epage=4166-4173&rft.eissn=0897-4756&rft.issn=0897-4756&rft.au=CHAZEL,%20C%C3%A9dric&M%C3%89N%C3%89TRIER,%20Michel&CARLIER-LARREGARAY,%20Dany&CROGUENNEC,%20Laurence&DELMAS,%20Claude&rft.genre=article |
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