Real-time electron dynamics simulation of the adsorption of an oxygen molecule on Pt and Au clusters

The time correlation between the electron dynamics and the ion dynamics on the dissociative adsorption of oxygen molecules on a platinum surface and a gold surface modeled by a cluster has been investigated using the Ehrenfest TDDFT molecular dynamics method. It is found that the electron transfer from the surface to O2 occurs more easily on the Pt(0 0 1) surface than on the Au(0 0 1) surface, and that the transfer of one electron from Pt to O2 is completed when the O2 reaches ∼1.6 Å from the Pt surface.