Modeling of catalysis with transition metals - Marcus Lundberg

Molecular orbital in enzyme active site.

The long-term target of my research is to develop transition-metal catalysts that can be used to generate fuels from sunlight in a renewable energy system. Our contribution is a detailed modeling of the reactions using computer simulations to better understand the factors that determine the efficiency of catalysts. Some of the best catalysts for these reactions are enzymes involved e.g., in photosynthesis, which makes it interesting to model also biological reactions. X-ray spectroscopy is an important probe of these systems with experiments performed at powerful lightsources like Max IV in Lund, Sweden and the free-electron laser LCLS in Stanford.

Research leader: Marcus Lundberg

Publications in this area

Our ongoing research

Spectrum from resonant inelastic X-ray scattering.

X-ray spectra of transition-metal catalysts 
In complex catalytic systems X-ray spectroscopy makes it possible to selectively study the catalytic metal. To model these processes requires advanced theoretical methods. (...)

Oxygen evolving complex in photosystem II.

Solar fuel catalysis 
Solar fuel systems store solar energy in chemical bonds by formation of e.g., hydrogen or methanol. Theoretical studies of reaction mechanisms can help to design better and more stable catalysts. (...)

Multi-scale model of metal enzyme.

Multi-scale models of enzymatic reactions 
Enzymes catalyze many reactions both faster, and more selectively, than most man-made catalysts. If the mechanisms of enzyme catalysis could be understood, it could inspire the development of new efficient catalysts. (...)

Work for us

Are you interested in theoretical chemistry and wants to understand how catalysis works? We always have opportunities to perform undergraduate projects at the Bachelor and Master level. Currently there are no open PhD or post-doc positions, but there are possibilities to get individual grants from external funding agencies, e.g., Marie Sklodowska-Curie, the Wennergren foundation (application by host institution) and the Erasmus Mundus program.

Last modified: 2021-03-16