Computational study for the circular redox reaction of N 2 O with CO catalyzed by fullerometallic cations C 60 Fe + and C 70 Fe .

We applied density functional calculations to study the circular redox reaction mechanism of N2 O with CO catalyzed by fullerometallic cations C60 Fe+ and C70 Fe+ . The on-top sites of six-membered rings (η6 ) of fullerene cages are the most preferred binding sites for Fe+ cation, and the hexagon to pentagon migration of Fe+ is unlikely under ambient thermodynamic conditions. The initial ion/molecule reaction, N2 O rearrangement and N2 abstraction on the considered fullerometallic cations are easier than those on the bare Fe+ cation in the gas phase. Generally, our results indicate that fullerometallic ions, C60 Fe+ and C70 Fe+ , are more favorable substrates for redox reaction of N2 O with CO in comparison to the other previously studied carbon nanostructures such as graphene and nanotubes.