Propene epoxidation with O2 or H2-O2 mixtures over silver catalysts: theoretical insights into the role of the particle size.

The adsorption and dissociation of molecular O2 over silver extended surfaces, nanoparticles and clusters of different size, as well as the reaction between adsorbed O2 and H2 to form less nucleophilic hydroperoxide groups have been investigated by means of periodic DFT calculations. Hydroperoxide formation from O2 and H2 is in all systems kinetically… (More)