Simultaneous CO 2 capture and functionalization: solvated electron precursors as novel catalysts.

Metal complexes with diffuse solvated electrons (solvated electron precursors) are proposed as alternative catalysts for the simultaneous CO 2 capture and utilization. Quantum chemical calculations were used to study the reaction of CO 2 with H 2 and C 2 H 4 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 CO 2 and significantly stabilizes CO 2 ˙ - . Ligand identity minimally influences the reaction. Additional reactions and future strategies are proposed with the goal of inducing experimental interest.