Optimal structure of bimetallic catalysts for the A+B-2 reaction

We have determined the most reactive structures of a bimetallic catalyst fo r the A+B-2 reaction when A adsorbs on one component of the catalyst and B- 2 on the other. We show that there are various structures that can become t he most reactive depending on the reaction rate constants. The most reactiv e structure can be predicted without any calculations or simulations in som e 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 slo wly. (C) 2000 Elsevier Science B.V. All rights reserved.