CO oxidation on transition metal surfaces: reaction rates from first principles

In this study, density function theory calculations are applied to the simulation of CO oxidation reactions over platinum, palladium and rhodium surfaces. On the basis of these calculations alone the detailed reaction scenario together with activation energies, pre-factors and rate constants can be derived. Such studies allow a systematic analysis of trends due to exactly identical conditions. The comparison with observed reaction rates demonstrates that such an approach gives reliable results and provides further insight into the reaction mechanism.