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Numerical simulations of electrocatalytic processes


Methods in electrocatalysis

  1. M. T. M. Koper

Published Online: 15 DEC 2010

DOI: 10.1002/9780470974001.f203026

Handbook of Fuel Cells

Handbook of Fuel Cells

How to Cite

Koper, M. T. M. 2010. Numerical simulations of electrocatalytic processes. Handbook of Fuel Cells. .

Author Information

  1. Eindhoven University of Technology, Eindhoven, The Netherlands

Publication History

  1. Published Online: 15 DEC 2010


Recent developments in the computer simulation of electrocatalytic processes are discussed. The type of computer simulation chosen for a particular application depends on the time scale of the process and the level of molecular detail desired. Quantum-chemical electronic structure calculations utilizing the density functional formalism give information about the details of the chemical bonding of molecules at surfaces. Application of the bonding of carbon monoxide to transition metal surfaces and alloys is described, including the role of the electric field. The link to macroscopically measurable kinetics, like voltammetry, can be made by resorting to Dynamic Monte Carlo methods. In this method, reaction events are mapped on to a lattice-gas model of the catalyst surface and the statistical mechanics is solved exactly by Monte Carlo simulation algorithms. The reactant parameters can either be obtained from first-principles quantum chemical calculations, or be adjusted so as to mimic as closely as possible the experimental results. An example of this method as applied to the oxidation of CO on platinum–ruthenium alloys is discussed.


  • computer simulations;
  • quantum chemistry;
  • density functional theory;
  • CO adsorption;
  • platinum/ruthenium alloys;
  • Monte Carlo simulation;
  • CO oxidation;
  • CO diffusion