Chemical diffusion of CO in mixed CO+O adlayers and reaction-front propagation in CO oxidation on Pd(100)
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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.