Marcus Lundberg group

Marcus Lundberg introbild

Modeling of catalysis with transition metals

Our research

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.

Our research, that are part of the Consortium for theoretical x-ray science, includes first-row transition metals form the active sites of many homogeneous, heterogeneous and biological catalysts, as well as development of better catalysts requires knowledge about electronic structure of the metal 3d orbitals involved in metal-ligand bonding and catalysis.

The goal of the research is to analyze the electronic structure and reactivity of transition-metal catalysts, in particular those involved in catalysis of solar fuels. This is achieved through theoretical studies of reaction mechanisms, but also by the direct connection to spectroscopic data. One important technique is X-ray spectroscopy, which offers a unique local and element-specific probe.

Group members

Research leader: Marcus Lundberg

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