Extension of the Single-Event Methodology to Metal Catalysis: Application to Fischer-Tropsch Synthesis

G. Lozano-Blanco; K. Surla; J.W. Thybaut; G.B. Marin

Extension of the Single-Event Methodology to Metal Catalysis: Application to Fischer-Tropsch Synthesis

G. Lozano-Blanco ¹ K. Surla ^{2, *} J.W. Thybaut ¹ G.B. Marin ¹

* Corresponding author

Abstract : The single-event methodology has been extended to metal catalysis using Fischer-Tropsch synthesis on an iron-based catalyst as case study. The reaction mechanism has been assessed in terms of elementary steps that could be categorized in reaction families such as reductive elimination, β-hydride elimination and methylene insertion. A computer code has been developed for the generation of the reaction network containing these elementary steps. The representation of reacting and intermediate species explicitly takes into account metal-carbon bonds as well as the presence of oxygen. The model has been validated using iron-based catalytic data at 623 K, 0.6 to 2.1 MPa, inlet molar H2/CO ratio between 2 and 6. 14 parameters, among which 10 activation energies and 4 atomic chemisorption enthalpies have been adjusted to the experimental data. Experimentally observed trends in alkane and 1-alkene product yields with the carbon number were adequately reproduced as well as the individual molar yields of the non-hydrocarbon products.

Document type :

Journal articles

Domain :

Physics [physics]

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Submitted on : Wednesday, November 28, 2018 - 10:17:00 AM
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Extension of the Single-Event Methodology to Metal Catalysis: Application to Fischer-Tropsch Synthesis

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