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To help understand the high activity of silver as an oxidation catalyst,e.g., for the oxidation of ethylene to epoxide and the dehydrogenation ofmethanol to formaldehyde, the interaction and stability of oxygen species atthe Ag(111) surface has been studied for a wide range of coverages. Throughcalculation of the free energy, as obtained from density-functional theory andtaking into account the temperature and pressure via the oxygen chemicalpotential, we obtain the phase diagram of O/Ag(111). Our results reveal that athin surface-oxide structure is most stable for the temperature and pressurerange of ethylene epoxidation and we propose it (and possibly other similarstructures) contains the species actuating the catalysis. For highertemperatures, low coverages of chemisorbed oxygen are most stable, which couldalso play a role in oxidation reactions. For temperatures greater than about775 K there are no stable oxygen species, except for the possibility of O atomsadsorbed at under-coordinated surface sites Our calculations rule out thickeroxide-like structures, as well as bulk dissolved oxygen and molecularozone-like species, as playing a role in the oxidation reactions.

Insights into the function of silver as an oxidation catalyst byab initioatomistic thermodynamics