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Realistic kinetic Monte Carlo study of the surface phase reconstruction

M. I. Monine and L. M. Pismen

  • Department of Chemical Engineering Technion, 32000 Technion City, Haifa, Israel;
  • Minerva Center for Nonlinear Physics of Complex Systems, Haifa, Israel;
  • Institute of Catalysis Science and Technology, Technion, 32000 Haifa, Israel

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Phys. Rev. E 69, 021606 – Published 27 February, 2004

DOI: https://doi.org/10.1103/PhysRevE.69.021606

Abstract

Reversible 1×1⇌1×2 reconstruction of Pt(110) surface is studied with the help of a kinetic Monte Carlo model. Activation energies of the allowed atomic steps are estimated using available computational and experimental data, and some discrepancies are reconciled to fit macroscopic data on surface reconstruction. Both energies of the various atomic configurations and activation energies depend on CO coverage and are estimated with the account of Pt-CO binding energies and repulsive interactions on adjacent sites. The model well reproduces both scanning tunneling microscopy results obtained for a clean 1×2 surface and available macroscopic data on 1×1⇌1×2 reconstruction.

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Phys. Rev. E 69, 021606– Published 27 February, 2004
  • Received 21 July 2003

© 2004 American Physical Society

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