Title :

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

Author(s) :

Chakkingal, Anoop [Auteur]
Pirro, Laura [Auteur]
Costa da Cruz, A.R. [Auteur]
Barrios, Alan J. [Auteur]
Virginie, Mirella [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Khodakov, Andrei [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Thybaut, Joris W. [Auteur]

Journal title :

Chemical Engineering Journal

Abbreviated title :

Chemical Engineering Journal

Volume number :

419

Pages :

129633

Publication date :

2021-09

ISSN :

13858947

HAL domain(s) :

Chimie/Catalyse

English abstract : [en]

Kinetic models constitute a useful tool to provide fundamental insights for catalyst development. Single-Event MicroKinetic modelling (SEMK) is a versatile strategy to assess complex reactions with a limited number of ...
Show more >Kinetic models constitute a useful tool to provide fundamental insights for catalyst development. Single-Event MicroKinetic modelling (SEMK) is a versatile strategy to assess complex reactions with a limited number of parameters. Particularly for Fischer–Tropsch synthesis SEMK modelling has focused on explaining the performances of individual catalysts within a wide range of operating conditions. In this work, we extend the capabilities of the SEMK modelling approach to investigate the influence of variation in catalyst properties i.e. catalyst descriptors, on the yield of desired component, light olefins (C2 C4=). We explore the catalyst descriptor space around three literature-reported iron-based catalysts. The three catalyst descriptors, i.e. atomic chemisorption enthalpies of hydrogen (QH), carbon (QC), and oxygen (QO) in the SEMK modelling approach have a combined effect on the conversion, whereas the selectivity to light olefins is found to be less sensitive to QO. These effects can be rationalized in terms of relative surface coverages of different species, leading to different dominant reaction pathways, and thus resulting in product yield variations. Using this approach, a “promising catalyst” with catalyst descriptors, QH 234 kJ/mol, QC 622 kJ/mol and QO 575 kJ/mol resulting in 55% light olefins yield with lower methanation and long-chain hydrocarbon formation, is identified.Show less >

Language :

Anglais

Audience :

Non spécifiée

Popular science :

Non

Administrative institution(s) :

CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Research team(s) :

Catalyse pour l’énergie et la synthèse de molécules plateforme (CEMOP)

Submission date :

2022-03-24T09:02:22Z
2024-01-16T11:28:05Z