First-principles studies on the adsorption of molecular oxygen on Ba(110) surface

The adsorption of O-2 on Ba(110) surface is studied with first-principles calculations based on density functional theory. Our calculations predict that O-2 may prefer to dissociative adsorption on Ba(110) surface without obvious barrier. Also our results do not support the model of charge transfer from the surface to the molecule as a bond breaking mechanism. Instead, the increasing hybridization between O-2 orbitals and the d states of Ba(110) surface may play an important role in the dissociation adsorption. (c) 2005 Elsevier B.V. All rights reserved.