Perspective article published in ACS Catalysis
Working together with Ainara Nova at the Hylleraas Centre of Excellence for Quantum Molecular Sciences, we published a Perspective article in ACS Catalysis on the design of metal catalysts for cross-coupling reactions. These compounds enable the fast and clean production of valuable chemicals, including pharmaceutical drugs and advanced materials. In general, catalysts transform reactants into products without being consumed, by means of a cyclic mechanism. In this mechanism, known as catalytic cycle, the last chemical reaction connects directly to the first by recovering the catalyst. Traditionally, research on catalyst design has focused on the chemical reactions occurring within the cycle. Over a period of 6 years, in a series of collaborative studies with the group of Prof. Hazari (Yale Univ., USA), we combined state-of-the-art computational and experimental techniques to study reactions taking place outside the cycle. The project involved the training of three students through international PhD exchange programs. The molecular understanding of the unproductive 'off-cycle' reactions provided new opportunities to design catalysts with enhanced activity and robustness. The studies showed that certain molecular fragments of the catalyst, which would otherwise play an spectator role in the reaction, can be modified to prevent detrimental off-cycle reactions. This approach also showed promise in the current attempts to replace commonly used metals, like palladium, by cheaper and environmentally friendly alternatives, like nickel. The work was strongly supported since 2012 by the Research Council of Norway through the Centre of Excellence for Theoretical and Computational Chemistry. We also obtained generous funding from the Marie Curie and NSF GROW programs.
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