Fuel cells, as environment-friendly energy source, are capable of overcoming combustion efficiency limitation. The electrocatalysts, platinum used in fuel cells, however, limit their widely commercial applications. Searching for platinum-free catalytic materials is one of the key research areas of fuel cell study. In this paper, density functional theory (DFT) was applied to study Boron-Nitrogen co-doped graphene (B-N-G) as oxygen reduction reaction (ORR) cathode catalysts for fuel cells. The B-N-G model B12C77N11H26 was built, which contains 12 at.% boron and 11 at.% nitrogen atoms. Spin density and charge density distribution on it were calculated, and the potential catalytic active sites were ascertained. And the high catalytic efficiency, four electron transfer pathway on the doped graphene was confirmed. For each reaction step of the ORR pathway, the adsorption energy and free energy of them were calculated, which show that the ORR could spontaneously occur in thermodynamics on the B-N-G.  These results are believed to be useful to know mechanisms of ORR on hetero atom doped graphene.

Theoretical study of nitrogen boron co-doped graphene as efficient oxygen reduction reaction catalysts for fuel cell

245th National Meeting (2013)

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