Abstract
The effects of modifying the composition of LaCoO3 on the catalytic activity are predicted by density functional calculations. Partially replacing La by Sr ions has benefical effects, causing a lowering of the formation energy of O vacancies. In contrast to that, doping at the Co site is less effective, as only 3d impurities heavier than Co are able to stabilize vacancies at high concentrations. The comparison of the energy profiles for CO oxidation of undoped and of Ni-, Cu-m and Zn-doped (La,Sr)CoO3(100) surface shows that Cu is most effective. However, the effects are less spectacular than in the SrTiO3 case, due to the different energetics for the formation of oxygen vacancies in the two hosts.
Highlights
As internal combustion engines are likely to power most world vehicles for at least the two decades, while legislations are tightening the emission limits, the reduction of noxious components in the exhaust gas stands as a priority for the automotive industry
We decided to adopt a simple approach where we first compare the properties of the LaCoO3 (LCO) and of (La,Sr)CoO3 (LSCO) hosts
We considered the formation of both single and double oxygen vacancies (VO ), as want to assess whether the vacancy formation energy is a good a descriptor for the catalytic well as the adsorption of CO andasNO
Summary
As internal combustion engines are likely to power most world vehicles for at least the two decades, while legislations are tightening the emission limits, the reduction of noxious components in the exhaust gas stands as a priority for the automotive industry. The main tool for achieving this result is provided by three way catalysts (TWCs) installed downstream of engines. Finding new and sustainable materials for TWCs is a current issue for research in catalysis. In this regard, a convenient and well known approach to tune the electronic and, the catalytic properties of materials, is doping with transition metal atoms [1]. Experimental and theoretical investigations [2,3,4] have shown that even inert compounds, such as SrTiO3 , can be turned into effective catalysts for CO oxidation if doped with transition metals, such as Co or Cu
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