To ensure comparability of between results obtained with ORCA and CP2K, adsorption energies were also computed on the DFT level using selected dc-XC functionals that are implemented in the ORCA code (PBE-/revPBE-/BLYP-/BP-/TPSS-D3 functionals, see Table ). In line with the dispersion correction used in the CP2K calculations, the D3 method with zero damping was used.