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Article

Structure Dependence of NO Adsorption and Dissociation on Platinum Surfaces

Q. Ge^† and M. Neurock*

Contribution from the Department of Chemical Engineering, University of Virginia, Charlottesville, Virginia 22903

J. Am. Chem. Soc., 2004, 126 (5), pp 1551–1559

DOI: 10.1021/ja036575o

Publication Date (Web): January 20, 2004

†

Present address: Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, IL 62901.

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

, mn4n@virginia.edu

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.

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