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Monte Carlo Study Of Surface Reactions: Bidirectional Monomer-Dimer Reaction On Modified Surfaces

Author

Listed:
  • A. PATRYKIEJEW

    (Faculty of Chemistry, MCS University, 20031 Lublin, Poland)

  • J. SAWCZUK

    (Faculty of Chemistry, MCS University, 20031 Lublin, Poland)

  • S. SOKOŁOWSKI

    (Faculty of Chemistry, MCS University, 20031 Lublin, Poland)

  • P. SZABELSKI

    (Faculty of Chemistry, MCS University, 20031 Lublin, Poland)

Abstract

The Monte Carlo simulation method is used to study monomer-dimer bidirectional reactions on modified surfaces. The assumed model predicts that reaction leads to different products depending on the state of reacting molecules, which depends on the state of adjacent adsorbing sites. The model assumes that the catalyst surface is precovered by a certain amount of modifier, which partially deactivates the surface and changes the state of the adsorbed reactant species. It is demonstrated that the surface concentration of the modifier atoms and the topography of their distribution over the surface are both important factors which influence the behavior of systems considered in this paper. In particular, it has been found that the reaction direction, the reaction window location and its width depend strongly on the surface morphology. The results are in a good qualitative agreement with the experimentally observed changes in the direction of the methanol oxidation on the sulfur-modified Fe(100) catalyst.

Suggested Citation

  • A. Patrykiejew & J. Sawczuk & S. Sokołowski & P. Szabelski, 1999. "Monte Carlo Study Of Surface Reactions: Bidirectional Monomer-Dimer Reaction On Modified Surfaces," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 10(01), pages 205-225.
    • Handle: RePEc:wsi:ijmpcx:v:10:y:1999:i:01:n:s0129183199000140
    DOI: 10.1142/S0129183199000140
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