We performed all DFT calculations using the ab-initio software package Q-Chem, using the meta-hybrid functional TPSSh 26 and the basis set 6-31G*. To model solvation, we used the implicit solvation model IEF-PCM with a dielectric constant of 78.4. To obtain structures, we used MMFF94 31 to pre-optimize the geometry followed by DFT. All molecular images were generated using the software packages ChemDraw and VESTA. We used the procedure described by Mavros et al. to compute the free energy of each intermediate in the catalytic cycle for the catalysts in this study, designated by A, B, and C in Figure .