The role of oxygen during the catalytic oxidation of ammonia on Co3O4(1Â 0Â 0)

- Ammonia oxidation on Co3O4(1 0 0) surface is studied using Density Functional Theory.
- The role of lattice O, on-surface O and OH in the dehydrogenation of ammonia is clarified.
- NO and H2O are the main products of ammonia oxidation on Co3O4(1 0 0).
- The Co3O4 surface is itself capable of oxidising NH3 to NO using the lattice O, opening the way for a Mars-van Krevelen mechanism of reaction.