A Single-Event MicroKinetic model for the cobalt catalyzed Fischer-Tropsch Synthesis

Belleghem, Jonas Van; Ledesma, Cristian; Yang, Jia; Toch, Kenneth; Chen, De; Thybaut, Joris W.; Marin, Guy

doi:10.1016/j.apcata.2016.06.028

Cited by 14 publications

(24 citation statements)

References 93 publications

(243 reference statements)

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“…Two recent microkinetic studies utilized the single‐event kinetic approach in developing detailed models for Co catalysts . Both report that methane formation can be explained by taking into account higher symmetry numbers of methane, a feature specific for the single‐event microkinetic approach.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, a combined approach utilizing different rate constants for the primary and secondary methane formation on different active sites could be valid as well, but would increase the number of model parameters. Also, it should be noted that one of these studies was based on data from a fixed‐bed reactor at low CO conversions ( X CO was kept < 10% to avoid high concentration gradients), where only small amounts of water would be generated, and typical SSITKA conditions ( P < 2 bar, inlet H 2 /CO = 3–10, CH 4 selectivity > 70%), the applicability of which is discussed below.…”

Section: Resultsmentioning

confidence: 99%

“…Yang et al concluded from steady‐state isotopic transient kinetic analysis (SSITKA) experiments that multiple methane formation routes are possible on FTS sites. Several authors also suggested that excess methane can be generated by depropagation of higher hydrocarbon chains .…”

Section: Introductionmentioning

confidence: 99%

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Kinetic Modeling of Secondary Methane Formation and 1‐Olefin Hydrogenation in Fischer–Tropsch Synthesis over a Cobalt Catalyst

Todić

Ma²,

Jacobs

et al. 2017

Int J of Chemical Kinetics

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A detailed kinetic model of Fischer-Tropsch synthesis (FTS) product formation, including secondary methane formation and 1-olefin hydrogenation, has been developed. Methane formation in FTS over the cobalt-based catalyst is well known to be higher-thanexpected compared to other n-paraffin products under typical reaction conditions. A novel model proposes secondary methane formation on a different type of active site, which is not active in forming C 2+ products, to explain this anomalous methane behavior. In addition, a model of secondary 1-olefin hydrogenation has also been developed. Secondary 1-olefin hydrogenation is related to secondary methane formation with both reactions happening on the same type of active sites. The model parameters were estimated from experimental data Correspondence to: Branislav Todic; e-mail: branislav.todic@ qatar.tamu.edu.Supporting Information is available in the online issue at www.wileyonlinelibrary.com. C 2017 Wiley Periodicals, Inc. 860TODIC ET AL.obtained with Co/Re/γ -Al 2 O 3 catalyst in a slurry-phase stirred tank reactor over a range of conditions (T = 478, 493, and 503 K, P = 1.5 and 2.5 MPa, H 2 /CO feed ratio = 1.4 and 2.1, and X CO = 16-62%). The proposed model including secondary methane formation and 1-olefin hydrogenation is shown to provide an improved quantitative and qualitative prediction of experimentally observed behavior compared to the detailed model with only primary reactions.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Kinetic Modeling of Secondary Methane Formation and 1‐Olefin Hydrogenation in Fischer–Tropsch Synthesis over a Cobalt Catalyst

Todić

Ma²,

Jacobs

et al. 2017

Int J of Chemical Kinetics

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“…We also compare reaction pathways as simulated for various virtual catalyst to understand how the corresponding descriptor values determine the selectivities/yields. Reaction pathway analysis (RPA) serves as an important tool to analyze the occurring phenomena, e.g., elementary steps, both in a qualitative and quantitative manner, and identify the prevailing reaction routes [39]. In this work, the reaction pathway analysis is performed by determining the affinities of elementary reactions.…”

Section: Identification Of a "Promising Catalyst"mentioning

confidence: 99%

“…Single-Event MicroKinetic models have been developed for alkylation [30], hydrocracking [31], catalytic cracking [32] and reforming [33]. Specifically for FTS, studies using the SEMK modelling approach concentrate mostly on identifying the descriptors values corresponding to the catalysts used in a particular experimental investigation [34][35][36][37][38][39]. However less attention was dedicated to explain how a change in the catalyst properties and, hence, in the descriptor values, would influence the performances.…”

Section: Introductionmentioning

confidence: 99%

Unravelling the influence of catalyst properties on light olefin production via Fischer–Tropsch synthesis: A descriptor space investigation using Single-Event MicroKinetics

Chakkingal

Pirro

Cruz

et al. 2021

Chemical Engineering Journal

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Impact of cobalt catalyst carburization on Fischer‐Tropsch micro‐kinetics

et al. 2022

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Recent models of the Fischer‐Tropsch synthesis are able to predict quite accurately the catalyst's initial activity and selectivity. However, these micro‐kinetic models rarely consider the performance loss with time on stream and in particular the heavy product selectivity loss. In this study, a deactivation model at the micro‐kinetic scale is proposed to represent the effect of carburization on Fischer‐Tropsch catalysts performances. Comparison of different mechanisms revealed that termination reactions were the most affected by cobalt carbide formation, before reactants adsorption or chain growth. Both activity and selectivity decline could be accurately described using linear and second‐order power laws expressions of active sites concentration and termination kinetic rate constants. The obtained model predicts a monotonous evolution of activity and selectivities from 10% to 80% carburization, above which an important increase of olefin selectivity is observed. The model did not indicate any change of the surface coverages after carburization.

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A Single-Event MicroKinetic model for the cobalt catalyzed Fischer-Tropsch Synthesis

Cited by 14 publications

References 93 publications

Kinetic Modeling of Secondary Methane Formation and 1‐Olefin Hydrogenation in Fischer–Tropsch Synthesis over a Cobalt Catalyst

Kinetic Modeling of Secondary Methane Formation and 1‐Olefin Hydrogenation in Fischer–Tropsch Synthesis over a Cobalt Catalyst

Unravelling the influence of catalyst properties on light olefin production via Fischer–Tropsch synthesis: A descriptor space investigation using Single-Event MicroKinetics

Impact of cobalt catalyst carburization on Fischer‐Tropsch micro‐kinetics

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