A theoretical study of methanol synthesis from CO2 hydrogenation on transition metal doped Cu catalyst

Transition metal dopants can improve the catalytic performance of commercial Cu-based methanol synthesis catalyst. Ni can promote the methanol production through the formate pathway by facilitating H₂COO hydrogenation, which is the rate-limiting step. Pd and Pt can help the production of methanol through RWGS pathway by stabilizing the HCO intermediates.