Here, E slab•••CO 2 is the energy of the slab with adsorbed CO 2 , E slab is the energy of the clean slab (without the molecule), and E CO 2 is the energy of the isolated CO 2 molecule. As the physisorption of CO 2 is favorable on the surface of the three host metals, with E ads values between -0.16 and -0.12 eV, we employ two criteria to select the structures for the SGD analysis. First, we only take into account chemisorbed CO 2 structures associated with E CO 2 ads < 0 eV, since metastable configurations with E CO 2 ads > 0 eV will be unlikely compared with the molecule's physisorption. Second, we select only the structures in which CO 2 directly interacts with the SA on the surface (see Fig. ), as the adsorption on SAA structures that are only composed by atoms of host element is similar to the adsorption on the sites of monometallic Cu, Zn, and Pd surfaces, which are included in our analysis (see Table in the ESI and related discussion).