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 SrTiO₃ by reducing the energy cost for the formation of oxygen vacancies.