1. Chemical diffusion of CO in mixed CO+O adlayers and reaction-front propagation in CO oxidation on Pd(100).
- Author
-
Da-Jiang Liu and Evans, J. W.
- Subjects
- *
DIFFUSION , *CARBON monoxide , *PALLADIUM , *REACTION mechanisms (Chemistry) , *CONDITIONS & laws of chemical reaction , *REACTION-diffusion equations - 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. [ABSTRACT FROM AUTHOR]
- Published
- 2006
- Full Text
- View/download PDF