Computational study for the circular redox reaction of N2O with CO catalyzed by fullerometallic cations C60Fe+ and C70Fe<sup/>

Abstract

We applied density functional calculations to study the circular redox reaction mechanism of N₂O with CO catalyzed by fullerometallic cations C₆₀Fe⁺ and C₇₀Fe⁺. 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, N₂O 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, C₆₀Fe⁺ and C₇₀Fe⁺, are more favorable substrates for redox reaction of N₂O with CO in comparison to the other previously studied carbon nanostructures such as graphene and nanotubes.

Keywords: Catalyst; DFT; Fullerometallic cation; Redox reaction.