Campus Units

Mathematics, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

4-2006

Journal or Book Title

Journal of Chemical Physics

Volume

124

Issue

15

First Page

154705-1

Last Page

154705-13

DOI

10.1063/1.2186314

Abstract

We have developed an atomistic lattice-gas model for the catalytic oxidation of CO on single-crystal Pd(100) surfaces under ultrahigh vacuum conditions. This model necessarily incorporates an detailed description of adlayer ordering and adsorption-desorption kinetics both for CO on Pd(100), and for oxygen on Pd(100). Relevant energetic parameters are determined by comparing model predictions with experiment, together with some guidance from density functional theory calculations. The latter also facilitates description of the interaction and reaction of adsorbed CO and oxygen. Kinetic Monte Carlo simulations of this reaction model are performed to predict temperature- programed reaction spectra, as well as steady-state bifurcation behavior.

Comments

The following article appeared in Journal of Chemical Physics 124,15 (2006): 154705 and may be found at doi: 10.1063/1.2186314.

Rights

Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

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