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Oxygen behavior on the platinum surface: A quantum-chemical modeling
Authors:A S Zyubin  T S Zyubina  Yu A Dobrovol’skii  V M Volokhov
Institution:1281. Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432, Russia
Abstract:The dissociation of molecular oxygen and the migration of O atoms over the (100) and (111) platinum crystal surfaces have been modeled by the density functional theory method within the generalized gradient approximation (GGA). It has been demonstrated that the barrier to dissociation of the dioxygen molecule on the (100) surface is lower than that on the (111) surface. Oxygen atoms migrate over the (100) surface more readily than over the (111) surface. On the basis of these data, it is suggested that the Pt(100) surface is most efficient for dioxygen activation.
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