title: Chemical diffusion of CO in mixed CO + O adlayers and reaction-front propagation in CO oxidation on Pd(100).
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.
authors.affiliation: Ames Laboratory, US Department of Energy, Ames, Iowa 50011, USA. dajiang@fi.ameslab.gov
authors.forename: Da-Jiang
authors.initials: DJ
authors.lastname: Liu
authors.forename: J W
authors.initials: JW
authors.lastname: Evans