Notice that in the above highlighted cases, except for Fe (001) surface, all are hcp (112 ̅ 0) surfaces. This underscores how the surface geometry seems to be crucial to promote the CO dissociation. The (112 ̅ 0) surfaces, compared to the (0001) and (101 ̅ 0) ones, have an atomic layout that permits a higher coordination towards the CO adsorbate, effectively fostering the interaction, thus, weakening the CO bond and allowing for a better dissociation.