3 years ago

First Principle Study on the Adsorption of Hydrocarbon Chains Involved in Fischer–Tropsch Synthesis over Iron Carbides

First Principle Study on the Adsorption of Hydrocarbon Chains Involved in Fischer–Tropsch Synthesis over Iron Carbides
Maarten K. Sabbe, Marie-Françoise Reyniers, José G. Rivera de la Cruz
The adsorption of n-alkyls, 1-alkenes, and n-alkanes has been studied on the χ-Fe5C2(010), Fe7C3(001), θ-Fe3C(001), and η-Fe2C(011) surfaces which have been reported as active phases for Fe-based Fischer–Tropsch catalysts. Spin-polarized density functional theory calculations with the vdW-DF2 functional were performed. The most stable adsorption configuration for n-alkyls is a bridge position for χ-Fe5C2(010), Fe7C3(001), and θ-Fe3C(001), whereas for η-Fe2C(011) the most stable configuration is on-top. The surfaces with the larger surface carbon content present a higher affinity for the adsorption of n-alkyls. For adsorption of 1-alkenes, the χ-Fe5C2(010) surface shows the strongest adsorption, with a di-σ adsorption mode. For n-alkanes, the strongest physisorption was found for the smoothest surface, i.e., the θ-Fe3C(001). The adsorption energies are found to be independent of the length of the hydrocarbon chain from a chain length of three carbon atoms for n-alkyl species, five carbon atoms for 1-alkenes, and four for n-alkanes.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b05864

DOI: 10.1021/acs.jpcc.7b05864

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