Computational mechanistic insights into CO oxidation reaction over Fe decorated C24N24 fullerene

The potential application of a single Fe atom decorated C24N24 fullerene (Fe@C24N24) as a highly active catalyst for the CO oxidation is investigated through the dispersion-corrected DFT calculations. Three different CO oxidation reaction pathways, including the Eley-Rideal (ER), the Langmuir-Hinshelwood (LH) and the termolecular Eley-Rideal (TER) are investigated comparably. Our results indicate that the CO oxidation would like to occur via the TER mechanism owing to its small activation energies. The calculated energy barrier for the rate-determining step of the TER pathway is 0.35 eV. The results reveal that Fe@C24N24 can be regarded as an innovative metal-free catalyst for the low temperature oxidation of toxic CO.