Elucidating the mechanism of the structure-dependent enzymatic activity of Fe-N/C oxidase mimics.

Herein, we develop an Fe-N/C-CNT nanomaterial with Fe-N3 units as a paradigm for excellent oxidase mimics by theoretical prediction and experimental implementation. The mechanism of the structure-dependent enzymatic activity is systematically investigated and elucidated from the perspective of the different configurations of M-Nx models (x = 0, 3, 4, and 5; M = Fe, Co, and Ni).