Mechanistic Study on the Possibility of Converting Dissociated Oxygen into Formic Acid on χ-Fe₅C₂(510) for Resource Recovery in Fischer-Tropsch Synthesis.

ABSTRACT: During Fischer-Tropsch synthesis, O atoms are dissociated on the surface of Fe-based catalysts. However, most of the dissociated O would be removed as H₂O or CO₂, which results in a low atom economy. Hence, a comprehensive study of the O removal pathway as formic acid has been investigated using the combination of density functional theory (DFT) and kinetic Monte Carlo (kMC) to improve the economics of Fischer-Tropsch synthesis on Fe-based catalysts. The results show that the optimal pathway for the removal of dissociated O as formic acid is the OH pathway, of which the effective barrier energy (0.936 eV) is close to that of the CO activation pathway (0.730 eV), meaning that the removal of dissociated O as formic acid is possible. The main factor in an inability to fo

SUBMITTER: Ai N 

PROVIDER: S-EPMC10745954 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature