Mathematics, Ames Laboratory
Journal or Book Title
Journal of Chemical Physics
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.
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.
American Institute of Physics
Liu, Da-Jiang and Evans, James W., "Chemical diffusion of CO in mixed CO+O adlayers and reaction-front propagation in CO oxidation on Pd(100)" (2006). Physics and Astronomy Publications. 200.