The DFT simulations were performed with the FHIaims package and managed through the Atomic Simulation Environment. We use the mBEEF functional to perform our calculations. Prior benchmark work mBEEF as an appropriate choice to model the interaction between CO 2 and the SAA surfaces. The use of the Hartree potential correction of FHI-aims allowed us to speed up the simulations. A detailed description of the slab models, considered surface sites, and the DFT-mBEEF simulations, is provided in the Electronic Supplementary Information (ESI) Section 1.