Lateral interactions in o/pt(111): density-functional theory and kinetic Monte Carlo

  • Authors:

  • A. P. J. Jansen;W. K. Offermans

  • Affiliations:

  • Laboratory of Inorganic Chemistry and Catalysis, ST/SKA, Eindhoven University of Technology, Eindhoven, The Netherlands;Laboratory of Inorganic Chemistry and Catalysis, ST/SKA, Eindhoven University of Technology, Eindhoven, The Netherlands

  • Venue:
  • ICCSA'05 Proceedings of the 2005 international conference on Computational Science and its Applications - Volume Part I
  • Year:
  • 2005

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Abstract

It has become clear over the last couple of years that interactions between adsorbates are very important for the kinetics of processes in heterogeneous catalysis. We show that we can calculate the nearest-neighbor, next-nearest-neighbor, and linear 3-particle interaction between oxygen atoms on a Pt(111) surface using density-functional theory. Trying to compute more interactions leads to overfitting. Kinetic Monte Carlo simulations show that the calculated interactions give a good description of the desorption kinetics.