title: 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 N2abstraction 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.
authors.affiliation: Department of Chemistry, Alzahra University, Vanak, 19835-389, Tehran, Iran.
authors.forename: Maryam
authors.initials: M
authors.lastname: Anafcheh
authors.affiliation: Department of Chemistry, Shahr-e-Qods Branch, Islamic Azad University, Tehran, Iran.
authors.forename: Fereshteh
authors.initials: F
authors.lastname: Naderi
authors.affiliation: Department of Applied Chemistry, South Tehran Branch, Islamic Azad University, Tehran, Iran.
authors.forename: Zahra
authors.initials: Z
authors.lastname: Khodadadi
authors.affiliation: Department of Applied Chemistry, South Tehran Branch, Islamic Azad University, Tehran, Iran.
authors.forename: Fatemeh
authors.initials: F
authors.lastname: Ektefa
authors.affiliation: Department of Applied Chemistry, South Tehran Branch, Islamic Azad University, Tehran, Iran. Electronic address: reghafouri@gmail.com.
authors.forename: Reza
authors.initials: R
authors.lastname: Ghafouri
authors.affiliation: Department of Chemistry, Faculty of Sciences, Shahid Beheshti University, Evin, 19839-63113, Tehran, Iran.
authors.forename: Mansour
authors.initials: M
authors.lastname: Zahedi
mesh_terms: D002248:Carbon Monoxide / Q000737:chemistry*; D002384:Catalysis; D002412:Cations; D037741:Fullerenes / Q000737:chemistry*; D008670:Metals / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009609:Nitrous Oxide / Q000737:chemistry*; D010084:Oxidation-Reduction; D013816:Thermodynamics
chemical_list: D002412:Cations; D037741:Fullerenes; D008670:Metals; D002248:Carbon Monoxide; D009609:Nitrous Oxide
keywords: Catalyst; DFT; Fullerometallic cation; Redox reaction