Optimal structure of bimetallic catalysts for the A + B2 reaction

We have determined the most reactive structures of a bimetallic catalyst for the A+B2 reaction when A adsorbs on one component of the catalyst and B2 on the other. We show that there are various structures that can become the most reactive depending on the reaction rate constants. The most reactive structure can be predicted without any calculations or simulations in some limiting cases, but in general this is not possible. A balance has to be found between maximizing the length of the interface between the components, and maximizing the number of sites for the reactant that adsorbs more slowly.