Density functional theory study of the adsorption of oxygen atoms on gold (111), (100) and (211) surfaces

The interaction of an oxygen atom with various gold surfaces was examined computationally using density functional theory. The relative binding energies for a range of possible adatom locations on each surface were obtained. The results demonstrated the relative importance of low-coordinated gold atoms to bind oxygen for a particular surface and a preference for three-fold adatom coordination over the two-fold and single-coordination sites. Pseudo-potential energy curves were obtained by following the calculated energy as a function of surface position. These general results provide a reference for the interaction of oxygen atoms with gold nanoparticles that may project faces similar to the surfaces studied here.