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Surface Restructuring, Kinetic Oscillations, and Chaos in Heterogeneous Catalytic Reactions
Authors:V P Zhdanov  B Kasemo
Institution:(1) Department of Applied Physics, Chalmers University of Technology, S-412 96 Göteborg, Sweden;(2) Boreskov Institute of Catalysis, Russian Academy of Sciences, Novosibirsk, 630090, Russia
Abstract:Kinetic oscillations in catalytic reactions on single-crystal surfaces often result from the interplay of the purely chemical reaction steps and adsorbate-induced surface restructuring. A classical example is CO oxidation on Pt(100). We survey evolution of the models used to simulate this reaction and show how it can be described self-consistently by employing Monte Carlo simulations combined with the lattice-gas model, taking into account substrate-substrate, substrate-adsorbate and adsorbate-adsorbate lateral interactions. Under the reactive conditions, this approach predicts formation of mesoscopic restructured well ordered islands with atomically sharp boundaries.
Keywords:computer simulations  models of surface chemical reactions  surface reconstruction
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