[9p-W521-1~16] 17.2 Graphene

[9p-W521-15] Oxygen reduction reaction for N-doped graphene nanoribbons

〇(DC)haruyuki matsuyama¹, Shun-ichi Gomi¹, Jun Nakamura¹ (1.UEC-Tokyo)

Keywords:graphene nanoribbon, catalyst, first-principles calculations

We investigated the ORR activity for the N-doped graphene nanoribbons with armchair (N-ACGNRs) and zigzag (N-ZZGNRs) edges using first-principles calculations within the density functional theory. The calculation models are the N-ACGNRs and the N-ZZGNRs, in which a C atom is substituted by a N atom for each doping site from edge to in-plane. The maximum potential (U_Max) for N-ACGNR becomes positive for each doping and reaction site. On the other hand, the U_Max for N-ZZGNR has a parity dependence with regard to the nitrogen doping site in the vicinity of the zigzag edges. The reaction selectivity for the four-electron pathway appears only in the vicinity of armchair and zigzag edges. The mechanism for appearance of the selectivity will be discussed in the presentation.