Monte-Carlo model for the hydrogenation of alkenes on metal catalyst

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Abstract

A Monte-Carlo model for the simulation of alkene hydrogenation on metallic catalysts has been developed and implemented in Fortran language. We describe the model employed for ethylene hydrogenation on platinum and show the flow chart of the program. Computational characteristics such as number of necessary calculations to reach steady state, running times on different platforms, and effect of the size of the catalyst matrix, are presented. Good correlation between simulated and experimental data was observed. A subroutine allows for visual observation of the reaction. This approach is very useful for obtaining a personal impression of the important factors governing the reaction. By using this example the advantages of Monte-Carlo simulation to test the level of understanding of catalytic phenomena are discussed.

Original languageEnglish
Pages (from-to)396-403
Number of pages8
JournalJournal of Computational Chemistry
Volume19
Issue number4
DOIs
Publication statusPublished - Mar 1998

Keywords

  • Catalysis by metal
  • Catalytic processes
  • Graphic representation
  • Monte-Carlo simulation
  • Solid surfaces
  • Stochastic kinetic model

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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