Energetics of CO oxidation on lanthanide-free perovskite systems: the case of Co-doped SrTiO3 - Université de Lille Accéder directement au contenu
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2016

Energetics of CO oxidation on lanthanide-free perovskite systems: the case of Co-doped SrTiO3

Résumé

The energetics of the catalytic oxidation of CO on a complex metal oxide are investigated for the first time via density functional theory calculations. The catalyst, Co-doped SrTiO3, is modelled using periodically repeated slabs based on the SrTiO3(100) surface. The comparison of the energy profiles obtained for the pure host and the Co-doped material reveals the actual pathway followed by the reaction, and shows that Co doping enhances the catalytic properties of SrTiO3 by reducing the energy cost for the formation of oxygen vacancies.

Domaines

Chimie
Fichier non déposé

Dates et versions

hal-04552852 , version 1 (19-04-2024)

Identifiants

Citer

Silvia Carlotto, Marta Maria Natile, Antonella Glisenti, Jean-Francois Paul, Dimitri Blanck, et al.. Energetics of CO oxidation on lanthanide-free perovskite systems: the case of Co-doped SrTiO3. Physical Chemistry Chemical Physics, 2016, Physical Chemistry Chemical Physics, 18, pp.33282-33286. ⟨10.1039/c6cp03994d⟩. ⟨hal-04552852⟩
2 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More