In this work, we utilized first-principles spin-polarized DFT calculations to study the catalytic reaction steps on FeN4/C site of N-CNTs for ORR. The results show that O2 can be adsorbed and partially reduced on FeN4 site without any activation barrier. The reduced O2 can further react with H+ and e- through a direct pathway, completing the water formation reaction (WFR), without any activation energy barrier. Through an indirect pathway, the WFR process is completed with a small activation barrier (0~0.16 eV) via transition state (TS). From intermediate states to TS, H+ can obtain a kinetic energy of about 1.57 eV, due to the Coulomb electric interaction, and easily overcome the activation energy barrier during WFR process. We further simulated the attacking processes of H2PO4- and SO42- to the FeN4/C site of N-CNTs. The results show that Fe atom cannot be removed from FeN4/C site in the acidic purification process.

Catalytic reaction on FeN<sub>4</sub>/C site of nitrogen functionalized carbon nanotubes as cathode catalyst for hydrogen fuel cells

245th National Meeting (2013)

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Catalytic reaction on FeN4/C site of nitrogen functionalized carbon nanotubes as cathode catalyst for hydrogen fuel cells

Catalytic reaction on FeN₄/C site of nitrogen functionalized carbon nanotubes as cathode catalyst for hydrogen fuel cells