Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction

Mohammed Minhaj Ghouri, Ionel Mugurel Ciobócǎ, A. P.J. Jansen, Rutger van Santen

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

Abstract

Kinetic Monte Carlo simulations were used to analyze the effect of barriers and the thermodynamics of the intermediates in the methanation reaction. Models on methanation representataive of different surfaces of transition metals as Ru or Co were presented. Trends in the methanation yield rate and the surface compositions as a function of temperatures and CO activation energies were put forward. Two different models that incorporate the C-C coupling in the formation of ethylene and ethane were also presented. The reaction rates were very sensitive to the activation energies of CO and rate of oxygen removal. This is an abstract of a paper presented at the 2011 AIChE Spring Meeting & 7th Global Congress on Process Safety (Chicago, IL 3/13-17/2011).

Original languageEnglish
Title of host publication11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings
PublisherAmerican Institute of Chemical Engineers (AIChE)
ISBN (Print)9780816910670
Publication statusPublished - 1 Jan 2011
Event2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, 11AIChE - Chicago, IL, United States
Duration: 13 Mar 201117 Mar 2011

Conference

Conference2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, 11AIChE
CountryUnited States
CityChicago, IL
Period13/03/1117/03/11

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Ghouri, M. M., Ciobócǎ, I. M., Jansen, A. P. J., & van Santen, R. (2011). Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction. In 11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings American Institute of Chemical Engineers (AIChE).