Atomistic lattice-gas modeling of CO oxidation on Pd(100): Temperature-programed spectroscopy and steady-state behavior
作者： Da-Jiang Liu , J. W. Evans
DOI: 10.1063/1.2186314
关键词:
摘要: 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 necessarily incorporates detailed description adlayer ordering and adsorption-desorption kinetics both Pd(100), oxygen Pd(100). Relevant energetic parameters are determined by comparing predictions with experiment, together some guidance from density functional theory calculations. The latter also facilitates interaction reaction adsorbed oxygen. Kinetic Monte Carlo simulations this performed to predict temperature-programed spectra, as well steady-state bifurcation behavior.
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