DFT calculations are used to explore catalytic reaction pathways for oxidation of methane (CH4) into methanol (CH3OH) over transition metal (TM)-anchored C24N24 fullerenes (TM@C24N24; TM=Fe, Co and Ni). The results indicate that TM@C24N24 fullerenes provide a reaction site for the adsorption of N2O, leading to its dissociation into N2, and an oxygen moiety (Oads) adsorbed on the TM atom. Then Oads reacts with CH4 to form CH3* and OH* moieties co-adsorbed on TM@C24N24. The reaction barrier for the CH4 + Oads → CH3OH process is 0.72, 0.60 and 0.50 eV for TM=Fe, Co and Ni, respectively.
