Fig. 3: Catalytic pathway for CO oxidation.

Minimum energy pathway (MEP) for O2 activation and CO oxidation via the Eley-Rideal (E-R) mechanism on CrI reactive site in Cr(h-fpyz)2, with the energy activation barrier (Ebar) indicated. Here, *O2(O) denotes the adsorption of O2(O) on the catalytic substrate. CO--*O2(O) and CO-*O2(O) correspond to the relatively weak and strong interactions between the CO and the adsorbed O2(O) species.