Title :

Unraveling the Structure–Raman Spectra Relationships in V 2 O 5 Polymorphs via a Comprehensive Experimental and DFT Study

Author(s) :

Smirnov, Mikhail B. [Auteur]
Roginskii, Evgenii M. [Auteur]
Smirnov, Konstantin [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Baddour-Hadjean, Rita [Auteur]
Institut de Chimie et des Matériaux Paris-Est [ICMPE]
Pereira-Ramos, Jean-Pierre [Auteur]
Institut de Chimie et des Matériaux Paris-Est [ICMPE]

Journal title :

Inorganic Chemistry

Volume number :

57

Pages :

9190-9204

Publication date :

2018-08

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

Vanadium pentoxide polymorphs (α-, β-, γ′-, and ε′-V2O5) have been studied using the Raman spectroscopy and quantum-chemical calculations based on density functional theory. All crystal structures have been optimized by ...
Show more >Vanadium pentoxide polymorphs (α-, β-, γ′-, and ε′-V2O5) have been studied using the Raman spectroscopy and quantum-chemical calculations based on density functional theory. All crystal structures have been optimized by minimizing the total energy with respect to the lattice parameters and the positions of atoms in the unit cell. The structural optimization has been followed by the analysis of the phonon states in the Γ-point of the Brillouin zone, and the analysis has been completed by the computation of the Raman scattering intensities of the vibrational modes of the structures. The optimized structural characteristics compare well with the experimental data, and the calculated Raman spectra match the experimental ones remarkably well. With the good agreement between the spectra, a reliable assignment of the observed Raman peaks to the vibrations of specific structurals units in the V2O5 lattices is proposed. The obtained results support the viewpoint on the layered structure of vanadium pentoxide polymorphs as an ensemble of V2O5 chains held together by weaker interchain and interlayer interactions. Similarities and distinctions in the Raman spectra of the polymorphs have been highlighted, and the analysis of the experimental and computational data allows us, for the first time, to put forward spectrum–structure correlations for the four V2O5 structures. These findings are of the utmost importance for an efficient use of Raman spectroscopy to probe the changes at the atomic scale in the V2O5-based materials under electrochemical operation.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Collections :

• Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Submission date :

2021-11-16T08:23:31Z
2021-11-16T08:57:25Z
2024-02-23T10:20:39Z