Presentation Information
[3C05]Oxygen reduction reaction activity of iron azaphthalocyanines:
systematic variation with the number of nitrogen substituents
*Takayuki Morishima1, Akira Sumiyoshi1, Ranferi Cancino Betancourt1, Shota Sato1, Jun Nakamura1 (1. Graduate School of The Univ. of Electro-Communications)
Iron azaphthalocyanine is a catalyst that exhibits high activity for the oxygen reduction reaction (ORR). In this study, FeAzPc-xN (x=0–8), with varying numbers of nitrogen substitutions, was investigated using first principles calculations to evaluate the selectivity of reaction pathways and the maximum electrode potential (UMax). It has been revealed that all structures preferentially followed the four-electron pathway. Furthermore, UMax increased with the number of nitrogen atoms, and a parity-dependent trend based on the number of substituents was also observed. We will also discuss the relationship between ORR activity and ionization potential.