Structure Dependence of NO Adsorption and Dissociation on Platinum Surfaces

Q. Ge, M. Neurock

Research output: Contribution to journalArticlepeer-review

95 Scopus citations

Abstract

The influence of surface structure on NO chemisorption and dissociation on Pt{100}-(1×1), 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.

Original languageEnglish (US)
Pages (from-to)1551-1559
Number of pages9
JournalJournal of the American Chemical Society
Volume126
Issue number5
DOIs
StatePublished - Feb 11 2004

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