Density functional theory studies on the adsorption, diffusion and dissociation of O2 on Pt(111)

The diffusion and dissociation of O2 on the Pt(111) surface are studied by using first-principles method based on the density functional theory (DFT). Our results explain well why the t-h-b adsorption configuration was not found in experiments. Two dissociation paths are proposed and their coverage dependence is discussed.