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Molecular Views on Fischer-Tropsch Synthesis.

Konstantijn Tom Rommens¹, Mark Saeys¹

¹Laboratory for Chemical Technology, Ghent University, Technologiepark 125, 9052Gent, Belgium.

Chemical Reviews

|March 10, 2023

Summary

The Fischer-Tropsch (FT) reaction

Area of Science:

Catalysis
Surface Science
Computational Chemistry

Background:

The Fischer-Tropsch (FT) reaction mechanism and active sites have been debated for nearly a century.
Both Cobalt (Co)- and Iron (Fe)-based FT reactions have diverse proposed molecular views.
Recent advances in surface science and molecular modeling offer a clearer understanding.

Purpose of the Study:

To elucidate the molecular mechanisms and active sites of Cobalt- and Iron-based Fischer-Tropsch (FT) reactions.
To highlight the impact of surface structure and reaction conditions on catalyst performance.
To explore sustainable pathways like direct CO2 hydrogenation for FT synthesis.

Main Methods:

Surface science experiments and density functional theory (DFT) calculations.

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Microkinetic simulations and mechanistic experiments.

Investigation of realistic surface coverages and dynamic phase evolution.

Main Results:

For Co-based FT, consensus is emerging on active sites and mechanisms, emphasizing realistic surface coverages.
Fe-based catalysts present dynamic phase evolution, complicating active site identification.
DFT and experimental studies provide insights into Fe-based FT mechanisms, though a clear molecular picture remains elusive.

Conclusions:

A bottom-up approach combining surface science and molecular modeling is advancing the understanding of FT reaction mechanisms.
Understanding catalyst dynamics and surface reconstruction is crucial for optimizing Co- and Fe-based FT catalysts.
Direct CO2 hydrogenation presents a promising sustainable route for FT synthesis.