Jakes, Peter ; Erdem, Emre ; Ozarowski, Andrew ; Van Tol, Johan ; Buckan, Ronny ; Mikhailova, Daria ; Ehrenberg, Helmut ; Eichel, Rüdiger-A. (2011)
Local coordination of Fe3+ in Li[Co0.98Fe0.02]O2 as cathode material for lithium ion batteries—multi-frequency EPR and Monte-Carlo Newman-superposition model analysis.
In: Physical Chemistry Chemical Physics, 13 (20)
doi: 10.1039/C0CP02048F
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The local coordination of the Fe3+-centers in Li[Co0.98Fe0.02]O2 cathode materials for lithium-ion batteries has been investigated by means of XRD and multi-frequency EPR spectroscopy. EPR clearly showed the Fe3+ being in a high-spin state with S = [fraction five-over-two]. The set of spin-Hamiltonian parameters obtained from multi-frequency EPR experiments with Larmor frequencies ranging between 9.8 and 406 GHz was transformed into structural information by means of an expansion to standard Newton-superposition modeling, termed as Monte-Carlo Newman superposition modeling. Based on this analysis, an isovalent incorporation of the Fe3+-ions on the Co3+-sites, i.e. FexCo, has been shown. With that respect, the positive sign of the axial second-order fine-structure interaction parameter B02 is indicative of an elongated oxygen octahedron, whereas B02 < 0 points to a compressed octahedron coordinated about the Fe3+-center. Furthermore, the results obtained here suggest that the oxygen octahedron about the Fe3+-ion is slightly distorted as compared to the CoO6 octahedron, which in turn may impose mechanical strain to the cathode material.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2011 |
| Autor(en): | Jakes, Peter ; Erdem, Emre ; Ozarowski, Andrew ; Van Tol, Johan ; Buckan, Ronny ; Mikhailova, Daria ; Ehrenberg, Helmut ; Eichel, Rüdiger-A. |
| Art des Eintrags: | Bibliographie |
| Titel: | Local coordination of Fe3+ in Li[Co0.98Fe0.02]O2 as cathode material for lithium ion batteries—multi-frequency EPR and Monte-Carlo Newman-superposition model analysis |
| Sprache: | Englisch |
| Publikationsjahr: | 28 Mai 2011 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Chemistry Chemical Physics |
| Jahrgang/Volume einer Zeitschrift: | 13 |
| (Heft-)Nummer: | 20 |
| DOI: | 10.1039/C0CP02048F |
| Kurzbeschreibung (Abstract): | The local coordination of the Fe3+-centers in Li[Co0.98Fe0.02]O2 cathode materials for lithium-ion batteries has been investigated by means of XRD and multi-frequency EPR spectroscopy. EPR clearly showed the Fe3+ being in a high-spin state with S = [fraction five-over-two]. The set of spin-Hamiltonian parameters obtained from multi-frequency EPR experiments with Larmor frequencies ranging between 9.8 and 406 GHz was transformed into structural information by means of an expansion to standard Newton-superposition modeling, termed as Monte-Carlo Newman superposition modeling. Based on this analysis, an isovalent incorporation of the Fe3+-ions on the Co3+-sites, i.e. FexCo, has been shown. With that respect, the positive sign of the axial second-order fine-structure interaction parameter B02 is indicative of an elongated oxygen octahedron, whereas B02 < 0 points to a compressed octahedron coordinated about the Fe3+-center. Furthermore, the results obtained here suggest that the oxygen octahedron about the Fe3+-ion is slightly distorted as compared to the CoO6 octahedron, which in turn may impose mechanical strain to the cathode material. |
| Zusätzliche Informationen: | SFB 595 Cooperation B1, B4 |
| Fachbereich(e)/-gebiet(e): | DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > B - Charakterisierung > Teilprojekt B1: EPR Untersuchung von Defekten in ferroelektrischen keramischen Werkstoffen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > B - Charakterisierung > Teilprojekt B4: In situ Untersuchungen der Degradation von Interkalationsbatterien und deren Modellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > B - Charakterisierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung Zentrale Einrichtungen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 15 Sep 2011 14:21 |
| Letzte Änderung: | 05 Mär 2013 09:54 |
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