Rossmeisl Group - 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.

Research focus

We study the catalysis used in Power-to-X reactions, e.g. water electrolysis and electrochemical ammonia synthesis. We use quantum calculations, mainly DFT (Density Functional Theory) to understand the reaction pathways, including activity and selectivity.

Specifically, we calculate the stability of reaction intermediates on the catalytic surfaces. The catalytic surfaces can be High Entropy Materials but can also be simpler metal alloys or metal oxides.

On high entropy materials, the number of possible catalytic sites quickly become untractable to calculate with DFT, we therefore also employ Machine Learning trained on DFT calculations to cover a statistically significant amount of catalytic sites.

Group leader

Research fields

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 UCPH, which gives us direct and close by super fast calculations.

Projects

You have many opportunities to find an exciting project in our group. We have several different projects but always find the project that is exciting for you as a student, and research-relevant for us, right now.

Our projects usually combine a chemi-cal reaction and a catalytic system, where one is well-understood and the other is more novel. Therefore, a project could be to investigate how hydrogen evolution differ on high entropy alloy systems compared to pure metals, or to understand the link between electrolyte ions and catalyst stability in simple metal oxides.

Collaborations

We collaborate with experimental groups, who complement our atomic modeling of electrocatalysts, by performing e.g.:

  • High-throughput synthesis and charac-terization of high entropy materials (Ruhr University Bochum)
  • Nanoparticle synthesis (University of Bern)
  • Electrochemical measurements of the catalytic activity and stability (HI Erlangen-Nürnberg).

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