Insight into the Fischer-Tropsch mechanism on hcp-Fe₇C₃ (211) by density functional theory: the roles of surface carbon and vacancies.

ABSTRACT: Iron carbide phases discovered in the spent iron catalysts have proved to be active in the Fischer-Tropsch process. The surface carbon of the iron carbide played a key role in the Fischer-Tropsch mechanism. Since there are two surface carbons, C1 and C2, on the hcp-Fe₇C₃ (211), which are close to each other, their reaction mechanisms would be significant. Hence, the DFT calculations were performed to investigate the Fischer-Tropsch mechanism involving the surface carbon. It was found that the HC¹ + C² pathway was the major C-C coupling reaction pathway with an effective energy barrier of 0.97 eV. Ethane would be the major C₂ product from the HC¹C2 species through the stepwise hydrogenation pathway due to the high adsorption

SUBMITTER: Ren J 

PROVIDER: S-EPMC9042690 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature