Title :

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

Author(s) :

Carlotto, Silvia [Auteur]
Università degli Studi di Padova = University of Padua [Unipd]
Natile, Marta Maria [Auteur]
Università degli Studi di Padova = University of Padua [Unipd]
Glisenti, Antonella [Auteur]
Università degli Studi di Padova = University of Padua [Unipd]
Paul, Jean-Francois [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Blanck, Dimitri [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Vittadini, Andrea [Auteur]
Università degli Studi di Padova = University of Padua [Unipd]

Journal title :

Physical Chemistry Chemical Physics

Abbreviated title :

Phys. Chem. Chem. Phys.

Volume number :

18

Pages :

33282-33286

Publication date :

2016-11-18

ISSN :

1463-9076

HAL domain(s) :

Chimie

English abstract : [en]

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 ...
Show more >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.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
Centrale Lille
ENSCL
Univ. Artois

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Research team(s) :

Modélisation et spectroscopies (MODSPEC)

Submission date :

2023-05-30T16:18:53Z
2024-04-19T13:23:58Z