Including lateral interactions into microkinetic models of catalytic reactions

Anders Hellman, Johanna Karoliina Honkala

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Abstract

In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis.
Original languageEnglish
JournalJournal of Chemical Physics
Volume127
Issue number19
Pages (from-to)194704
ISSN0021-9606
DOIs
Publication statusPublished - 2007

Bibliographical note

Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • HETEROGENEOUS CATALYSIS
  • 1ST-PRINCIPLES
  • SELECTIVITY
  • METHANOL DECOMPOSITION
  • AMMONIA-SYNTHESIS
  • STATISTICAL THERMODYNAMICS

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