As shown in Fig. frontier molecular orbital energies and the reaction energies were computed by standard DFT calculations for isolated and geometry-optimized species with the software package Orca 5.0 . The individual molecules were optimized at the DFT level of theory using the PBE functional in combination with the def2-TZVPP 62 basis set and the auxiliary Coulomb fitting basis set def2/J 63 . All calculations utilized an atom-pairwise dispersion correction with the Becke-Johnson damping scheme . In addition, we considered isolated species which were geometry-optimized in gas phase until an energy convergence criterion of 5 • 10 -6 eH was reached. The corresponding results for the HOMO and LUMO energies, yields, fractions, electronegativities and chemical hardnesses for all catalysts and molecules are presented in the supporting material.