We have also verified the effect of the surface structure on the CO 2 chemisorption. Here, we focus the discussion on surface terminations of the SAAs based on the Pd host (Fig. ). The Pd(110) and Pd(211) terminations tend to provide SAAs with stronger CO 2 chemisorption compared to Pd(111) and Pd(100). The Pd(110) and Pd(211) surfaces are also as-sociated with some of the largest ∆d C-O max values. These observations can be related to the fact that surface adsorption sites in (110) and (211) terminations display atoms with lower coordination (lower gen-CN) compared to the (111) and (100) terminations. Thus, these more unsaturated surface atoms can bind stronger to CO 2 , activating the molecule. However, we note that some surface sites of (110) and (211) terminations are also associated with weak adsorption energies and small ∆d C-O max values. Thus, these trends do not hold for all situations and the SA element also plays an important role.