Furthermore, the CO dissociation energy was estimated by co-adsorbing a C adatom with an O adatom in its proximity. To this end, we profited from previous research on the stability of C atoms on the TM surfaces . In addition, we explored the adsorption of O atoms likewise, sampling the same high symmetry sites as the perpendicular CO molecule, and using the O atom in vacuum as reference, modelled in the same box as the CO molecule, but spin-polarized to grant correct orbital occupancy, see Tables S1- of Section S2 of the SM. Different combinations of C and O adatoms were optimized. Likewise, the lowest energy structures were characterized through vibrational frequency analysis, and the energies corrected with ZPE. Thus, the CO dissociation energy change, ΔE, is calculated as the difference between the energy with both C and O atoms adsorbed, EC+O, with the energy of the CO molecule adsorbed, ECO, both their respective ZPE;