MONTE CARLO SIMULATION OF THE ADSORBATE- ASSISTED ADSORPTION IN THE CASE OF CO/ZnO

U. Burghaus ()
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U. Burghaus: Physikalische Chemie I, Ruhr-Universität Bochum, 44801 Bochum, Germany

Surface Review and Letters (SRL), 2001, vol. 08, issue 03n04, 353-360

Abstract: Recently, a detailed study of the adsorption dynamics of CO on metal oxides, i.e. for the polar ZnO surfaces, has been published [Beckeret al.,JCP113, 6334 (2000)]. For both polar surfaces, an increase in the adsorption probabilities with increasing surface coverage (adsorbate-assisted adsorption) has been observed. A Monte Carlo (MC) version of the so-called modified Kisliuk model is presented, which accounts for the main features observed experimentally. The model, which includes two fit parameters, is based on the differences in the mass differences in the mass mismatch of the gas phase species and the surfaces. Therefore, in particular, the polar surfaces of ZnO, which differ by the mass of the atoms in the first surface layer, are perfectly suited for discussing the proposed MC algorithm.

Date: 2001
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DOI: 10.1142/S0218625X01001142

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