Spectroscopic and Computational Study of Structural Changes in γ-LiV2O5 Cathodic Material Induced by Lithium Intercalation
| Autor: | Jean-Pierre Pereira-Ramos, Mikhail B. Smirnov, Rita Baddour-Hadjean, V. Yu. Kazimirov, V. S. Zhandun, Evgenii M. Roginskii, Konstantin S. Smirnov |
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| Přispěvatelé: | Faculty of Physics [St Petersburg], St Petersburg State University (SPbU), A.F. Ioffe Physical-Technical Institute, Russian Academy of Sciences [Moscow] (RAS), Frank Laboratory of Neutron Physics [Dubna] (FLNP), Joint Institute for Nuclear Research (JINR), Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 (LASIRE), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Centrale Lille Institut (CLIL), Institut de Chimie et des Matériaux Paris-Est (ICMPE), Institut de Chimie du CNRS (INC)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Kirensky Institute of Physics, Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2015 |
| Předmět: |
Raman scattering
Atoms Materials science computational studies Combined use Inorganic chemistry Ferromagnetic orderings Cathodic protection Electronic states symbols.namesake Lithium intercalation TheoryofComputation_ANALYSISOFALGORITHMSANDPROBLEMCOMPLEXITY ComputingMethodologies_SYMBOLICANDALGEBRAICMANIPULATION Physics::Atomic and Molecular Clusters Quantum chemical calculations Structural modifications Physics::Chemical Physics Physical and Theoretical Chemistry Vibrational dynamics Bond length Density of electronic state Dft + u calculations Surfaces Coatings and Films Electronic Optical and Magnetic Materials [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry General Energy lithium Quantum theory Raman spectroscopy symbols Quantum chemistry MathematicsofComputing_DISCRETEMATHEMATICS |
| Zdroj: | Journal of Physical Chemistry C Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (36), pp.20801-20809. ⟨10.1021/acs.jpcc.5b05540⟩ Journal of Physical Chemistry C, 2015, 119 (36), pp.20801-20809. ⟨10.1021/acs.jpcc.5b05540⟩ |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.5b05540 |
| Popis: | International audience; Structure, electronic states, and vibrational dynamics of γ-LiV2O5 were studied by combined use of quantum-chemical calculations and Raman spectroscopy. The spin-polarized DFT+U calculations correctly mimic the structural changes induced by the Li intercalation into the V2O5 framework. The analysis of the density of electronic states shows that the electrons of Li atoms are transferred to the Vb atoms and are aligned in ferromagnetic order. The charge distribution in the system reflects the change of valence state of the Vb atoms from 5+ to 4+, and it is in line with changes of Vb-O bond lengths. The calculated Raman spectrum of the γ-LiV2O5 structure is in line with the experimental Raman spectra that allows a reliable assignment of all prominent Raman peaks. Comparison of the spectra of γ-LiV2O5 and γ′-V2O5 indicates spectral signatures of structural changes induced by the Li insertion into the γ′-V2O5 lattice. Results of the study present the opportunity of using Raman spectroscopy for characterization of structural modifications of the vanadate framework upon intercalation of guest species. |
| Databáze: | OpenAIRE |
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