Campus Units

Mathematics, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

8-2006

Journal or Book Title

Journal of Chemical Physics

Volume

125

Issue

5

First Page

054709-1

Last Page

054709-8

DOI

10.1063/1.2221690

Abstract

Within the framework of a realistic atomistic lattice-gas model, we present the theoretical formulation and simulation procedures for precise analysis of the chemical diffusion flux of highly mobile CO within a nonuniform interacting mixed CO+O adlayer on a Pd(100) surface. The approach applies in both regimes of relatively immobile unequilibrated and fairly mobile near-equilibrated O adlayer distributions. Spatiotemporal behavior in surface reactions is controlled by chemical diffusion in mixed adlayers. Thus, we naturally integrate the above analysis with a previously developed multiscale modeling strategy to describe mesoscale reaction front propagation in CO oxidation on Pd(100). This treatment avoids using a simplified prescription of chemical diffusion and reaction kinetics as in traditional mean-field reaction-diffusion equation approaches.

Comments

The following article appeared in Journal of Chemical Physics 125, 5 (2006): 054709 and may be found at doi: 10.1063/1.2221690.

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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