Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction

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

Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction

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

Inorganic Materials & Catalysis

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-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 language	English
Title of host publication	11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings
Publisher	American Institute of Chemical Engineers (AIChE)
ISBN (Print)	9780816910670
Publication status	Published - 1 Jan 2011
Event	2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, 11AIChE - Chicago, IL, United States Duration: 13 Mar 2011 → 17 Mar 2011

Conference

Conference	2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, 11AIChE
Country	United States
City	Chicago, IL
Period	13/03/11 → 17/03/11

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title = "Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction",

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).",

author = "Ghouri, {Mohammed Minhaj} and Ciob{\'o}cǎ, {Ionel Mugurel} and Jansen, {A. P.J.} and {van Santen}, Rutger",

year = "2011",

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booktitle = "11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings",

publisher = "American Institute of Chemical Engineers (AIChE)",

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note = "2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, 11AIChE ; Conference date: 13-03-2011 Through 17-03-2011",

}

Ghouri, MM, Ciobócǎ, IM, Jansen, APJ & 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), 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, 11AIChE, Chicago, IL, United States, 13/03/11.

Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction. / Ghouri, Mohammed Minhaj; Ciobócǎ, Ionel Mugurel; Jansen, A. P.J.; van Santen, Rutger.

11AIChE - 2011 AIChE Spring Meeting and 7th Global Congress on Process Safety, Conference Proceedings. American Institute of Chemical Engineers (AIChE), 2011.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

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T1 - Kinetic Monte Carlo simulations of the Fischer-Tropsch reaction

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PY - 2011/1/1

Y1 - 2011/1/1

N2 - 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).

AB - 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).

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