Theoretical study of dissociative adsorption of Cl₂ on the Al surface

The dissociative adsorption of Cl₂ molecules onto the Al(001) surface is investigated through theoretical calculation of the local-density-functional approach with ab initio norm-conserving pseudopotential method. The reaction path of dissociative adsorption is revealed, and it is found that there is no activation barrier in this process. From an analysis of the electronic states, it is found that the dissociative adsorption of Cl₂ onto an Al surface proceeds spontaneously, with a charge transfer taking place from the Al surface to the antibonding state of the Cl₂ molecule (3pσ* orbital) and is followed by ionic bond formation between the Al surface and the Cl atom.