The fundamental steps of the catalytic reduction of nitric oxide (NO) to nitrogenand oxygen over the surfaces of the Platinum group metals are not understood and are the main focus of this theoretical study which will be conducted in close collaboration with experiment.
A first goal is to determine the adsorption sites of NO which remain an open question due to conflicting experimental evidence.
The dissociation process of NO is unknown. Computations will help to decide between two proposed models and yield important information about the kinetics of the process.
The influence of various surfaces, chemical trends within the periodical table, differences in catalytic activity and the influence of promoters and poisons on the catalytic process will be investigated.
The information gained will provide valuable clues for the improvement of industrial catalysts and also insight into the reaction of CO on metal surfaces.