Investigation of chemisorbed molecular states for oxygen on rhodium (111)

Abstract

Evidence of the existence of a molecularly chemisorbed state for oxygen on the rhodium (111) surface is presented. The density-functional theory was used to identify four different states of oxygen chemisorption. The calculations of the binding energy for atomic oxygen on the face centered cubic (fcc) and hexagonal close packed (hcp) hollow sites were compared with the experimental results. The differences in the binding energies and barrier heights were found to cause variations in the oxygen dissociation on the different fcc metal surfaces.