We utilized first-principles spin-polarized DFT calculations to identify catalytic reaction site and pathways on nitrogen-doped C60 fullerene (N-C60) as new cathode catalyst for hydrogen fuel cells. The first-principles results show that O2 molecule can be adsorbed and partially reduced on N-C complex sites of N-C60 without any activation barrier. Through a direct pathway, reduced O2 can react with H+ and additional electrons and complete water formation reaction (WFR) without any activation energy barrier.  In the indirect pathway, reduced O2 reacts with H+ and additional electrons to form water molecule through a transition state (TS) with a small activation energy barrier (0.22~0.37 eV). From intermediate states to TS, H+ can obtain a kinetic energy of about 0.95~3.68 eV due to the Coulomb electric interaction, and easily overcome the activation energy barrier during WFR. The full catalytic reaction cycles are completed energetically and N-C60fullerene recovers to its original structure.

Nitrogen-doped fullerene as new cathode catalyst for hydrogen fuel cells

245th National Meeting (2013)

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