| 초록 |
H2O2 is one of the most important fundamental chemicals in industries as well as energy and environmental applications. Typically, oxygen reduction on catalytic sites follows two pathways: 2e- reduction to hydrogen peroxide, and 4e- reduction to water, depending on the adsorption mode and related dissociation barrier of the O-O bond on the catalytic surface. In this study, we want to differentiate 2e- vs. 4e- pathway of ORR mechanism according to the metal center in metal-oxo intermediates in the implication of electric current generation via O-O bond breaking barrier. Interestingly, guided by first principles calculations, we find that the catalytic properties of Co-N4 moiety can be tailored by fine-tuning its surrounding atomic configuration, resembling the structure-dependent catalytic properties of metalloenzymes. We could synthesize single atom electrocatalysts comprising an optimized Co-N4 moiety incorporated in nitrogen-doped graphene for H2O2 production . |
