ABSTRACTDuel p-block element doped carbon nanomaterial is a new kind of metal-free
bifunctional catalysts for fuel cells and metal-air batteries because of their
low-cost and high efficiency compared to traditional noble metals and their
alloys. To optimize co-doped catalysts, we studied the interactions of dopants
on the doped graphene and their effect on oxygen reduction reaction (ORR) and
oxygen evolution reaction (OER). It is found that the interactions between N and
X (P, B, S) occur within a distance of ∼0.5 nm, and beyond the
distance their interactions are limited while the interactions between N and Cl
take places beyond the distance of ∼0.5 nm.