Simultaneous CO2 capture and functionalization: solvated electron precursors as novel catalysts.

Abstract

Metal complexes with diffuse solvated electrons (solvated electron precursors) are proposed as alternative catalysts for the simultaneous CO2 capture and utilization. Quantum chemical calculations were used to study the reaction of CO2 with H2 and C2H4 to produce formic acid, methyldiol and δ-lactone. Mechanisms of a complete reaction pathway are found and activation barriers are reasonably low. The metal ligand complex readily reduces CO2 and significantly stabilizes CO2˙-. Ligand identity minimally influences the reaction. Additional reactions and future strategies are proposed with the goal of inducing experimental interest.