Trends in the reactivity of dopant atoms in metal oxides

What is it about?

Metal oxides are common catalytic materials. In this work, we use computations to show that if single atom dopants can be introduced into metal oxides that they will have unique reactivity compared to the parent oxide materials. We show that the reactivity can be understood in terms of the filling of the oxygen p-band, and the strain in the local atomic environment of the dopant molecule. This understanding may help design new active sites in oxide materials with desirable activity.

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