A DFT study towards dynamic structures of iron and iron carbide and their effects on the activity of the Fischer-Tropsch process.

The Fe-based Fischer-Tropsch synthesis (FTS) catalyst shows a rich phase chemistry under pre-treatment and FTS conditions. The exact structural composition of the active site, whether iron or iron carbide (FeC), is still controversial. Aiming to obtain an insight into the active sites and their role in affecting FTS activity, the swarm intelligence algorithm is implemented to search for the most stable Fe(100), Fe(110), Fe(210) surfaces with different carbon ratios.