DOI: https://doi.org/10.29363/nanoge.interect.2022.010
Publication date: 11th October 2022
Understanding the nature of the active site and the reaction mechanisms is crucial for the design of cost-effective and highly efficient (electro)catalysts for the energy transition. Despite its relevance, the complexity of catalytic systems and the time scale of (electro)chemical reactions hinder gaining atomic level insights on the reaction intermediates under the catalyst operating conditions. In this talk we show how by combining first principles calculations with experimental characterization it is possible to unambiguously identify the active sites and the reaction intermediates at the surface of perovskite oxide ABO3 catalysts. Specifically, we show how by tuning the oxide electronic structure with A-site substitution, the reaction mechanism for the oxygen evolution reaction can be modified from a mechanism centered on the B-site to a mechanism involving the lattice oxygen, and we discuss the implication for the oxide electrocatalytic activity and stability [1, 2]. Moreover, we further demonstrate that the lattice oxygen activity, which is determined by the position of the oxygen electronic states, is linked to the catalytic activity for the NO oxidation reaction on La1−xSrxCoO3 perovskites, where La0.8Sr0.2CoO3 presents the highest intrinsic activity, comparable to state-of-the-art catalysts, thanks to the optimal binding energy of NO to the lattice oxygen site for this composition which maximizes the oxidation kinetics [3]. These results show the critical role of the catalyst electronic structure in determining reaction mechanisms and catalytic activity, providing a framework for the rational design of novel oxide catalysts.
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