Atomistic lattice-gas modeling of CO oxidation on Pd(100): temperature-programmed spectroscopy and steady-state behavior.
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-programmed reaction spectra, as well as steady-state bifurcation behavior.
Liu
Da-Jiang
DJ
Ames Laboratory--U.S. Department of Energy, Iowa State University, Ames, Iowa 50011, USA. dajiang@fi.ameslab.gov
Evans
J W
JW