Abstract
It is well known that auxiliary groups have an important effect on the selectivity of Co porphyrins for oxygen reduction reaction (ORR). In this paper, the catalytic performance of picket fence cobalt porphyrin and its atropisomer for ORR are investigated by density functional theory methods. According to the structural characteristics, they are named αααα and αβαβ, respectively, and three catalytic sites are considered for them. The *O2 is adequately activated on all studied sites, which is favorable for the further progress of ORR. For αααα-I and αααα-II, *OOH is more easily hydrogenated to form *O + H2O. That is, they have better selectivity for 4e− ORR. In contrast, αβαβ tends to catalyze ORR through the 2e− pathway.
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