Dissociation pathways of oxygen on copper (1 1 0) surface: a first principles study

We have carried out first principles calculations to examine the adsorption and dissociation of oxygen on the Cu (1 1 0) surface. At low coverage, our results indicate two absorption species: a peroxo- and a superoxo-like species which have direct implications to the dissociation process. In agreement with experimental studies, the most favourable absorption site for O2 is found to be the 4-fold hollow site. The dissociation barrier at this site is only 150 meV, which is consistent with experimental findings. Static calculations also reveal other possible dissociation pathways with significantly different energy barriers. First principles MD simulations are used to probe the dynamics of the dissociation process. We find only selected pathways are likely to be utilised because of interaction with the surface.