Density functional theory calculations for the oxygen dissociation on nitrogen and transition metal doped graphenes
Review articleOpen access
Abstract:

Highlights•DFT calculations are carried out for the oxygen reduction reaction catalyst design.•Pristine, nitrogen doped and transition metal doped graphenes are investigated.•The vacancy of graphene anchor the metal dopants and moderate the O–M binding energy.•Co and Ni doped graphenes are expected to be promising ORR catalysts.

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