Goals
The aim of the Action is to attain a fundamental understanding of the catalytic principles involved in the transition metal-catalyzed activation of small molecules through concerted research activities in silico and in vitro, using an integral approach to catalysis that includes homogeneous, heterogeneous, and mechanistic aspects. This fundamental understanding includes modern computational tools to correctly and reliably describe and rationalize catalyst activity and selectivity. This integral approach will be applied for the design and optimization of efficient catalysts to convert small and typically unreactive molecules such as CO2, CO, O2, H2O, N2, and NH3 to useful intermediates for energy and synthesis. The approach is iterative and entails as major deliverables (i) innovative processes for the efficient activation of small molecules, and (ii) new computational tools to rationalize and optimize catalytic activity. Further deliverables include: (iii) novel synthetic methodologies for utilizing hitherto inert reagents; (iv) new retrosynthetic methodologies for the functionalization of complex molecules; (v) unprecedented methods for the conversion of critical atmospheric components, in support of the ratified Kyoto protocol to decrease atmospheric CO2; and (vi) substantial advances for energy storage (water splitting) with an obvious long-term impact on sustainable energy production from water and sunlight, thus decreasing the global dependence on limited fossil feedstocks.