CO2 reduction

Rising global temperatures pose severe risks for modern society. This rise is mainly caused by the greenhouse effect of CO₂ anthropogenically released into the atmosphere. Measures for the capture of CO₂ suffer greatly from the limited supply of profitable uses for stored CO₂ and the resulting lack of economical demand for it. If mankind were able to cost-efficiently mimic photosynthesis to turn CO₂ into a spectrum of hydrocarbon-based products, this problem would vanish. On the other hand, procedures that allow the synthesis of the entire spectrum of petrochemical products from CO and H₂ have been known, refined, and implemented for over a century. Our research focuses on the development of catalysts for the efficient conversion of CO₂ into CO. In close collaboration with experimental scientists in the field of artificial photosynthesis, we use state-of-the-art quantum chemical tools to predict optimal reaction conditions for and chemical features of potential catalysts. Our recent contribution is depicted in the figure below: computations helped us to obtain essential details of the CO₂RR catalyzed by the depicted hepta-coordinate iron-polypyridine complex and fully characterized individual reaction steps.