title: Energetics of CO oxidation on lanthanide-free perovskite systems: the case of Co-doped SrTiO3.
abstract: 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 SrTiO3by reducing the energy cost for the formation of oxygen vacancies.
authors.affiliation: Department of Chemical Sciences, Università di Padova, Via F. Marzolo 1, 35131 Padova, Italy.
authors.forename: Silvia
authors.initials: S
authors.lastname: Carlotto
authors.affiliation: Department of Chemical Sciences, Università di Padova, Via F. Marzolo 1, 35131 Padova, Italy and Istituto di Chimica della Materia Condensata e di Tecnologie per l'Energia - ICMATE, Via F. Marzolo 1, 35131 Padova, Italy. andrea.vittadini@unipd.it.
authors.forename: Marta Maria
authors.identifier: http://orcid.org/0000-0001-5591-2670
authors.initials: MM
authors.lastname: Natile
authors.affiliation: Department of Chemical Sciences, Università di Padova, Via F. Marzolo 1, 35131 Padova, Italy and Istituto di Chimica della Materia Condensata e di Tecnologie per l'Energia - ICMATE, Via F. Marzolo 1, 35131 Padova, Italy. andrea.vittadini@unipd.it.
authors.forename: Antonella
authors.initials: A
authors.lastname: Glisenti
authors.affiliation: Univ. Lille, CNRS, ENSCL, Centrale Lille, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et de Chimie du Solide, F-59000 Lille, France.
authors.forename: Jean-François
authors.initials: JF
authors.lastname: Paul
authors.affiliation: Univ. Lille, CNRS, ENSCL, Centrale Lille, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et de Chimie du Solide, F-59000 Lille, France.
authors.forename: Dimitri
authors.initials: D
authors.lastname: Blanck
authors.affiliation: Department of Chemical Sciences, Università di Padova, Via F. Marzolo 1, 35131 Padova, Italy and Istituto di Chimica della Materia Condensata e di Tecnologie per l'Energia - ICMATE, Via F. Marzolo 1, 35131 Padova, Italy. andrea.vittadini@unipd.it.
authors.forename: Andrea
authors.identifier: http://orcid.org/0000-0003-3733-9166
authors.initials: A
authors.lastname: Vittadini