Theoretical Catalysis

In our group we work with theoretical catalysis. Which is based on atomic scale simulations and dynamics. In this way we have a direct way into the structure, reactions and intermediates at an atomic level.

Our main research fields are:
• Electrocatalysis for various reactions: water splitting, CO2 reduction ect.
• Screening of semi conductor materials

The hypothesis is that when understanding the process on an atomic scale it is possible to improve both the selectivity and minimize the over-potential (energy loss, for electrochemistry) in the reactions. Finally, when materials are found, they will be tested experimentally with our many partners.

For the computer simulations mainly state of the art periodic Density Functional Theory (DFT) are be applied. DFT simulations offer the right trade-off between accuracy and system size for modeling of catalysis interfaces. The quantum mechanics accurately describe the breaking and formation of chemical bonds and it is possible to model up to ~1000 atoms, which is needed for minimizing the finite size effects. For these calculations we apply our own cluster Katla, at KU, which gives us direct and close by super fast calculations.