Fig. 4: Changes in charge and magnetic moment during key steps of the CO oxidation.

a Charge transfer (Δρ) and (b) magnetic moment changes (ΔM) of the key steps, including the transition states (TS) during catalytic CO oxidation. In this context, red, orange, and peach represent non-metal (Non-M) and metal (M) elements respectively. And the O2-CO species is identified in sky blue.