The challenge of catalyst prediction

Research output: Contribution to journalReview articleAcademicpeer-review

5 Citations (Scopus)

Abstract

New insights and successful use of computational catalysis are highlighted. This is within the context of remaining issues that prevent theoretical catalysis to be fully predictive of catalyst performance. A major challenge is to include in modelling studies the transient initiation as well as deactivation processes of the catalyst. We will illustrate this using as an example for solid acid catalysis, the alkylation process, and for transition metal catalysis, the Fischer-Tropsch reaction. For the alkylation reaction of isobutane and alkene, an important reaction for high octane gasoline, we will present a deactivation model. For the Fischer-Tropsch reaction, which converts synthesis gas into gasoline grade molecules, we discuss structural reorganization of the catalyst induced by reaction.

Original languageEnglish
Pages (from-to)35-52
Number of pages18
JournalFaraday Discussions
Volume208
DOIs
Publication statusPublished - 1 Aug 2018

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Catalysis
catalysis
catalysts
Catalysts
Alkylation
predictions
gasoline
Gasoline
alkylation
Butanes
deactivation
Synthesis gas
Alkenes
synthesis gas
Transition metals
octanes
butanes
alkenes
grade
Molecules

Cite this

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title = "The challenge of catalyst prediction",
abstract = "New insights and successful use of computational catalysis are highlighted. This is within the context of remaining issues that prevent theoretical catalysis to be fully predictive of catalyst performance. A major challenge is to include in modelling studies the transient initiation as well as deactivation processes of the catalyst. We will illustrate this using as an example for solid acid catalysis, the alkylation process, and for transition metal catalysis, the Fischer-Tropsch reaction. For the alkylation reaction of isobutane and alkene, an important reaction for high octane gasoline, we will present a deactivation model. For the Fischer-Tropsch reaction, which converts synthesis gas into gasoline grade molecules, we discuss structural reorganization of the catalyst induced by reaction.",
author = "{van Santen}, {Rutger A.} and Aditya Sengar and Erik Steur",
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The challenge of catalyst prediction. / van Santen, Rutger A.; Sengar, Aditya; Steur, Erik.

In: Faraday Discussions, Vol. 208, 01.08.2018, p. 35-52.

Research output: Contribution to journalReview articleAcademicpeer-review

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T1 - The challenge of catalyst prediction

AU - van Santen, Rutger A.

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AB - New insights and successful use of computational catalysis are highlighted. This is within the context of remaining issues that prevent theoretical catalysis to be fully predictive of catalyst performance. A major challenge is to include in modelling studies the transient initiation as well as deactivation processes of the catalyst. We will illustrate this using as an example for solid acid catalysis, the alkylation process, and for transition metal catalysis, the Fischer-Tropsch reaction. For the alkylation reaction of isobutane and alkene, an important reaction for high octane gasoline, we will present a deactivation model. For the Fischer-Tropsch reaction, which converts synthesis gas into gasoline grade molecules, we discuss structural reorganization of the catalyst induced by reaction.

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