The future of energy production lies in renewable energy. The availability does not necessarily match with the need both in time as well as in the place of production. Furthermore there is also a need for a replacement of crude oil for the production of all kind of chemicals. Both issues are addressed by the “power to liquid” concept which uses CO2 and hydrogen from renewable energy sources for the direct production of organic liquids.
Within the project HyCO2 of the Sustainability Center Freiburg the underlying processes are investigated for the specific case of methanol production. Here optimization of the Cu/ZnO-catalysts is the main issue in order to improve the process conditions. In close collaboration with experiment, we use state of the art global optimization methods to create models that are as close as possible to real conditions. We also cross check our density functional theory (DFT) approach with high level quantum chemistry methods where we obtain very systematic insights into the accuracy and the limits of DFT that are usually ignored.
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