The approach used in this work follows the process presented in Ref. [1]. PBE-TS/DZP was used (the PBE functional with Tkachenko-Scheffler dispersive corrections), as implemented in the SIESTA 4.0 code. Binding energies were calculated as the enthalpy change associated with the adsorption reaction. Bound systems have negative binding energies. Basis set superposition errors (BSSE) were estimated and corrected using the counterpoise approach. Extending the confinement radius of the pseudoatomic orbitals (PAOs), as described by Chapman et al., has an effect similar to increasing the basis set size, with larger confinement radii leading to diminished BSSE. A PAO energy shift of 1 mRy (equivalent to 6 Å for the cut-off radius of the carbon PAO with the smallest ζ) was used.