title: Nitrogen-doped fullerene as a potential catalyst for hydrogen fuel cells.
abstract: We examine the possibility of nitrogen-doped C60 fullerene (N-C60) as a cathode catalyst for hydrogen fuel cells. We use first-principles spin-polarized density functional theory calculations to simulate the electrocatalytic reactions on N-C60. The first-principles results show that an O2 molecule can be adsorbed and partially reduced on the N-C complex sites (Pauling sites) of N-C60 without any activation barrier. Through a direct pathway, the partially reduced O2 can further react with H(+) and additional electrons and complete the water formation reaction (WFR) with no activation energy barrier. In the indirect pathway, reduced O2 reacts with H(+) and additional electrons to form H2O molecules through a transition state (TS) with a small activation barrier (0.22-0.37 eV). From an intermediate state to a TS, H(+) can obtain a kinetic energy of ∼0.95-3.68 eV, due to the Coulomb electric interaction, and easily overcome the activation energy barrier during the WFR. The full catalytic reaction cycles can be completed energetically, and N-C60 fullerene recovers to its original structure for the next catalytic reaction cycle. N-C60 fullerene is a potential cathode catalyst for hydrogen fuel cells.
authors.affiliation: Department of Physics, Southern University and A&M College, Baton Rouge, Louisiana 70813, United States.
authors.forename: Feng
authors.initials: F
authors.lastname: Gao
authors.forename: Guang-Lin
authors.initials: GL
authors.lastname: Zhao
authors.forename: Shizhong
authors.initials: S
authors.lastname: Yang
authors.forename: James J
authors.initials: JJ
authors.lastname: Spivey