title: Structure dependence of NO adsorption and dissociation on platinum surfaces.
abstract: The influence of surface structure on NO chemisorption and dissociation on Pt[100]-(1x1), Pt[211], and Pt[410] has been studied using density functional theory slab calculations with the generalized gradient corrections. The presence of steps on Pt[211] strengthens the NO-surface chemisorption bond, but the barrier for NO dissociation remains high. On the other hand, the steps on Pt[410] help to stabilize the N and O adatoms that form upon dissociation and the transition state. The calculated barrier of 80.2 kJ/mol on Pt[410] is in good agreement with experiment. These results show that both the presence of steps and the nature of the steps are important to activate NO. An ensemble of square-arranged Pt atoms has been identified as an important feature in activating the N-O bond.
authors.affiliation: Department of Chemical Engineering, University of Virginia, Charlottesville, Virginia 22903, USA.
authors.forename: Q
authors.initials: Q
authors.lastname: Ge
authors.forename: M
authors.initials: M
authors.lastname: Neurock