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Published: 1990

Total Pages: 316

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The kinetics of temperature-programmed and isothermal desorption have been simulated with a Monte Carlo model. Included in the model are the elementary steps of adsorption, surface diffusion, and desorption. Interactions between adsorbates and the metal as well as interactions between the adsorbates are taken into account with the Bond-Order-Conservation-Morse-Potential method. The shape, number, and location of the TPD peaks predicted by the simulations is shown to be sensitive to the binding energy, coverage, and coordination of the adsorbates. In addition, the occurrence of lateral interactions between adsorbates is seen to strongly effect the distribution of adsorbates is seen to strongly effect the distribution of adsorbates on the surface. Temperature-programmed desorption spectra of a single type of adsorbate have been simulated for the following adsorbate-metal systems: CO on Pd(100); H2 on Mo(100); and H2 on Ni(111). The model predictions are in good agreement with experimental observation. TPD spectra have also been simulated for two species coadsorbed on a surface; the model predictions are in qualitative agreement with the experimental results for H2 coadsorbed with strongly bound atomic species on Mo(100) and Fe(100) surfaces as well as for CO and H2 coadsorbed on Ni(100) and Rh(100) surfaces. Finally, the desorption kinetics of CO from Pd(100) and Ni(100) in the presence of gas-phase CO have been examined. The effect of pressure is seen to lead to an increase in the rate of desorption relative to the rate observed in the absence of gas-phase CO. This increase arises as a consequence of higher coverages and therefore stronger lateral interactions between the adsorbed CO molecules.