Ligand modification for enhanced CO2 hydrogenation to methanol.

The acid route for CO2 hydrogenation to methanol was theoretically investigated using six ligands, including two newly designed structures. N-CYCLO-PP showed the best performance, surpassing that of tdppcy triphos by lowering the key free-energy barrier. Microkinetic simulations confirmed its enhanced activity. A correlation between ΔG‡ and hydride/formate binding energies was identified.