A. DFT-mBEEF Simulations and CO 2 interaction with SAAs Overall, we performed approximately 2200 simulations modeling the interaction of the CO 2 molecule with SAAs based on the hosts Cu, Zn, and Pd. The monometallic surfaces of the hosts were also included in our analysis. Most of our simulations identified structures where CO 2 is physisorbed. The physisorption is characterized by the molecule's linear configuration. Besides, in the physisorbed systems, the molecule-surface distance is typically around 3 Å. Nevertheless, some simulations resulted in chemisorbed CO 2 structures. We found 199 structures where chemisorb CO 2 satisfies the criteria in Sec. II A. Three kinds of interactions are identified among the structures with chemisorbed CO 2 : a) only the carbon atom of CO 2 bonds to the surface (η 1 ), b) the carbon and one oxygen atom of CO 2 bond to the surface (η 2 ) as in Fig. and) the three atoms of the molecule bond to the surface (η 3 ). The η 1 and η 3 geometries are illustrated in ESI Section 2.1. We analyze the correlation between ∆d C-O max and E ads considering the overall trends observed on these 199 systems. In particular, we focus on the host element, the surface structure, and the SA influences.