Oxygen adsorption and diffusion on an Al(111) surface and subsurface: a theoretical study

The generalized gradient approximation of the density functional theory was used to investigate the adsorption and dissociation of the O 2 molecule on an Al(111) surface and the subsequent diffusion of an oxygen atom into the subsurface with different oxygen coverages. The total adsorption energies of oxygen atoms on the Al(111) surface increase as the number of adsorbed oxygen atoms increases, while the adsorption heats per oxygen atom decrease firstly and then increase. The adsorption heats for O 2 physisorption on the Al(111) surface would increase as the oxidization degree of Al(111) surface increased. As the oxidization degree of Al(111) surface increases, the adsorption heats for O 2 chemisorption decrease firstly and then increase, and the O 2 molecule would not dissociate when the oxidization degree was up to 1.0 monolayer. In general, the energy barriers for both the interlayer and intralayer diffusions of the oxygen atom on the Al(111) surface would become larger as the number of initial adsorbed oxygen atoms on the Al(111) surface increased due to an increasing repulsion force.