Mechanisms for chain growth in Fischer-Tropsch synthesis over Ru(0001)

I. M. Ciobîcǎ; G. J. Kramer; Q. Ge; M. Neurock; R. A. Van Santen

doi:10.1006/jcat.2002.3742

Mechanisms for chain growth in Fischer-Tropsch synthesis over Ru(0001)

I. M. Ciobîcǎ, G. J. Kramer, Q. Ge, M. Neurock, R. A. Van Santen

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

116 Scopus citations

Abstract

Two reaction pathways for hydrocarbon chain-growth mechanisms over Ru(0001) in Fischer-Tropsch synthesis have been analyzed using periodic ab initio calculations for 25% coverage. Adsorption energies for the intermediates for the first two catalytic cycles for each mechanism as well as the transition states are reported. Both mechanisms are carbene-type mechanisms. Adsorbed CH species are used as the building unit, rather than adsorbed CH₂ intermediates. The resulting intermediate hydrocarbon chains at the surface are alkyl- and alkylidenelike, respectively.

Original language	English (US)
Pages (from-to)	136-144
Number of pages	9
Journal	Journal of Catalysis
Volume	212
Issue number	2
DOIs	https://doi.org/10.1006/jcat.2002.3742
State	Published - 2002

Bibliographical note

Funding Information:
This work is part of the research program of the “Stichting voor Fundamenteel Onderzoek der Materie (FOM),” which is financially supported by the “Nederlandse organisatie voor Wetenschappelijke Onderzoek (NWO).” This work has been accomplished under the auspices of NIOK, the Netherlands Institute for Catalysis Research, Lab Report TUE-2001-5-6. The calculation have been partially performed with NCF support (SC521, MP43a, MP43b).

Keywords

Fischer-Tropsch mechanism
Molecular modeling, DFT
Ru(0001) surface
Transition states

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10.1006/jcat.2002.3742

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title = "Mechanisms for chain growth in Fischer-Tropsch synthesis over Ru(0001)",

abstract = "Two reaction pathways for hydrocarbon chain-growth mechanisms over Ru(0001) in Fischer-Tropsch synthesis have been analyzed using periodic ab initio calculations for 25% coverage. Adsorption energies for the intermediates for the first two catalytic cycles for each mechanism as well as the transition states are reported. Both mechanisms are carbene-type mechanisms. Adsorbed CH species are used as the building unit, rather than adsorbed CH2 intermediates. The resulting intermediate hydrocarbon chains at the surface are alkyl- and alkylidenelike, respectively.",

keywords = "Fischer-Tropsch mechanism, Molecular modeling, DFT, Ru(0001) surface, Transition states",

author = "Ciob{\^i}cǎ, {I. M.} and Kramer, {G. J.} and Q. Ge and M. Neurock and {Van Santen}, {R. A.}",

note = "Funding Information: This work is part of the research program of the “Stichting voor Fundamenteel Onderzoek der Materie (FOM),” which is financially supported by the “Nederlandse organisatie voor Wetenschappelijke Onderzoek (NWO).” This work has been accomplished under the auspices of NIOK, the Netherlands Institute for Catalysis Research, Lab Report TUE-2001-5-6. The calculation have been partially performed with NCF support (SC521, MP43a, MP43b).",

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AU - Ciobîcǎ, I. M.

AU - Kramer, G. J.

AU - Ge, Q.

AU - Neurock, M.

AU - Van Santen, R. A.

N1 - Funding Information: This work is part of the research program of the “Stichting voor Fundamenteel Onderzoek der Materie (FOM),” which is financially supported by the “Nederlandse organisatie voor Wetenschappelijke Onderzoek (NWO).” This work has been accomplished under the auspices of NIOK, the Netherlands Institute for Catalysis Research, Lab Report TUE-2001-5-6. The calculation have been partially performed with NCF support (SC521, MP43a, MP43b).

PY - 2002

Y1 - 2002

N2 - Two reaction pathways for hydrocarbon chain-growth mechanisms over Ru(0001) in Fischer-Tropsch synthesis have been analyzed using periodic ab initio calculations for 25% coverage. Adsorption energies for the intermediates for the first two catalytic cycles for each mechanism as well as the transition states are reported. Both mechanisms are carbene-type mechanisms. Adsorbed CH species are used as the building unit, rather than adsorbed CH2 intermediates. The resulting intermediate hydrocarbon chains at the surface are alkyl- and alkylidenelike, respectively.

AB - Two reaction pathways for hydrocarbon chain-growth mechanisms over Ru(0001) in Fischer-Tropsch synthesis have been analyzed using periodic ab initio calculations for 25% coverage. Adsorption energies for the intermediates for the first two catalytic cycles for each mechanism as well as the transition states are reported. Both mechanisms are carbene-type mechanisms. Adsorbed CH species are used as the building unit, rather than adsorbed CH2 intermediates. The resulting intermediate hydrocarbon chains at the surface are alkyl- and alkylidenelike, respectively.

KW - Fischer-Tropsch mechanism

KW - Molecular modeling, DFT

KW - Ru(0001) surface

KW - Transition states

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DO - 10.1006/jcat.2002.3742

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VL - 212

SP - 136

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JO - Journal of Catalysis

JF - Journal of Catalysis

IS - 2

ER -

Mechanisms for chain growth in Fischer-Tropsch synthesis over Ru(0001)

Abstract

Bibliographical note

Keywords

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