The Fischer-Tropsch (FT) process is a key step in the production of hydrocarbons from alternative sources, like natural gas, coal or biomass. Synthesis gas (i.e. CO and H2) from steam reforming is catalytically converted to a mixture of liquid hydrocarbons in this process. The composition of this mixture, which is critical in determining the properties of the mixture, follows a distribution that depends on the nature of the catalyst.(1) Most FT catalysts used in the field are based on metallic cobalt and ruthenium surfaces, doped with additional “promoter” atoms.(2) Catalyst development and elucidation is an active field, where the both the general activity and the selectivity toward particular products need significant improvement.<br/><br/>In this study, we analyze computationally the FT reaction on pure ruthenium metal, using a Ru4 cluster as a model. Reliable density functional methods, whose efficacy has been demonstrated for catalytic metallic systems are used.(3) The presence of “promoter” atoms that alter the electron density of the metal is studied by the presence of charge around the cluster. The reaction mechanism has been studied for a wide range of reactions involved in the process, including the breaking of the C-O bond, the growth of the C-C chain and the release of saturated and unsaturated hydrocarbon. Special focus is given to the final step that determines if the released product is an olefin or a paraffin, depending on the relative energies of the relative elimination and the beta elimination.<br/>

Computational investigations of ruthenium with promoters for Fischer-Tropsch processes

253rd National Meeting (2017)

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