Hydrogenation Of Carbon Dioxide Catalyzed By An Iron Complex

The reaction mechanism for the hydrogenation of carbon dioxide catalyzed byPNP-ligated (PNP=2,6-bis(di-tert-butylphosphinomethyl)-pyridine) iron(II) pincercomplex trans-[(tBu-PNP)Fe(H)2(CO)](1), were studied computationally by usingthe density functional theory (DFT). Complex1is the most active and low-cost basemetal catalyst reported to date for the hydrogenation of carbon dioxide to formatesalts and displays similar activity to known noble metal catalysts. The correspondingIn our proposed reaction mechanism, H2O, considering as a cocatalyst,participates in this reaction system for its ability to reduce reaction energy barrier andregeneration. Hence this reveals the essential role of the H2O in the catalytic cycle. Inaddition，the activation energy(18.86kcal·mol1) of the H2O participation is thehighest and the base, OH, plays an essential role in the catalytic CO2reduction cycle.