Monte Carlo study of CO hydrogenation on cobalt model catalysts
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© 1995 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and the American Institute of Physics. The following article appeared in Journal of Chemical Physics, Volume 102, Issue 19 and may be found at http://scitation.aip.org/content/aip/journal/jcp/102/19/10.1063/1.469019.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
1995
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Degree programme
Language
en
Pages
7674-7682
Series
Journal of Chemical Physics, Volume 102, Issue 19
Abstract
Useful information on catalytic reactions can be achieved using Monte Carlo simulations combined with experimental data from model catalysts. We present a comprehensive analysis of the simulation studies of CO hydrogenation on a hexagonal surface using a discrete computermodel for the irreversible reaction kinetics with no interactions between the surface species but their mutual reactions. The simulation results are compared to experimental data from a cobalt foil model catalyst at 101 kPa and 525 K. As a result, the following microscopic picture of the reaction on the catalyst surface is extracted: the rate‐limiting reaction step is the termination of the carbon chains (α‐hydrogenation), hydrogen atoms occupy different adsorption sites from other reactants, and the diffusion of hydrogen along the surface is fast. The model is also used to address the relevance of the ensemble effects for CO dissociation and the surface sensitivity of the CO hydrogenation reaction. Our simulation results imply that these aspects have little effect on the rates of hydrocarbon formation.Description
Keywords
cobalt, CO hydrogenation, catalytic reactions, Monte Carlo simulations, model catalysts
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Citation
Hovi, J.-P. & Lahtinen, J. & Liu, Z. S. & Nieminen, Risto M. 1995. Monte Carlo study of CO hydrogenation on cobalt model catalysts. Journal of Chemical Physics. Volume 102, Issue 19. 7674-7682. DOI: 10.1063/1.469019.