Mathematics, Ames Laboratory
Journal or Book Title
Journal of Chemical Physics
We have developed an atomistic lattice-gas model for the catalytic oxidation of CO on single-crystal Pd(100) surfaces under ultrahigh vacuum conditions. This model necessarily incorporates an detailed description of adlayer ordering and adsorption-desorption kinetics both for CO on Pd(100), and for oxygen on Pd(100). Relevant energetic parameters are determined by comparing model predictions with experiment, together with some guidance from density functional theory calculations. The latter also facilitates description of the interaction and reaction of adsorbed CO and oxygen. Kinetic Monte Carlo simulations of this reaction model are performed to predict temperature- programed reaction spectra, as well as steady-state bifurcation behavior.
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., "Atomistic lattice-gas modeling of CO oxidation on Pd(100): Temperature-programed spectroscopy and steady-state behavior" (2006). Physics and Astronomy Publications. 201.