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.