Simulation of reactant diffusion on two-dimensional surfaces

Kristen Fichthorn, Robert M. Ziff, Erdogan Gulari

Research output: Contribution to journalArticlepeer-review

Abstract

The authors utilize Monte-Carlo simulations to model an adsorption-diffusion-reaction system for a generic bimolecular Langmuir-Hinshelwood reaction. They find that the statistical accumulation of reactant in this system causes poisoning of the catalytic surfaces when reactant desorption is not included in the model. With reactant desorption, it is found that poisoning can be avoided and reactive surface configurations can be attained. In the limit of low desorption rates, we find oscillatory reaction kinetics. When statistical fluctuation in the adsorption of reactant is eliminated, it is found that surface coverage in the system is regulated by the relative rate of adsorption to surface diffusion. Fractal adsorbate structures emerge when surface diffusion is confined to surface with terminating boundaries.

Original languageEnglish (US)
Pages (from-to)16-22
Number of pages7
JournalAIChE Symposium Series
Volume84
Issue number266
StatePublished - Dec 1 1988

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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