The conversion of CO2 to fuels using renewable energies involves catalysts that require further optimization for their large-scale implementation. We are using DFT methods and microkinetic models to gain quantitative insight into the mechanism of these reactions and the steps governing catalytic activity and selectivity. Further, we aim to design catalysts able to perform multiple steps energy-efficiently. We are interested in homogeneous and MOF-based heterogeneous catalysts working under thermal and electrochemical conditions. In this presentation, I will show some of the recently studied reactions in our group and the challenges we are facing in some of the projects, moving from homogeneous  to heterogeneous systems . Although the catalysts studied are significantly different in composition and complexity, their mechanisms of action show similar features, such as cooperativity in the hydride formation and its addition to carbonyl groups. These features will be highlighted during the presentation.
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