Catalysis and Design

Catalysis and Design

Recent research has concentrated on solar light-driven water splitting both in nature’s photosystem II and in artificial systems. The latter is a promising way for hydrogen production, which is desirable for sustainable energy storage and conversion. Since water oxidation is currently a main bottleneck for the development of high-performance artificial water splitting devices, we have especially focused on bio-inspired approaches for the development of high-performance water oxidation catalysts mimicking nature’s photosystem II. Current efforts deal with development of computational methods for detailed investigation and intelligent design of novel efficient catalysts.
In particular, we have worked on methods using ab initio molecular dynamics for calculation of certain properties, environmental effects, and free energies (in combination with enhanced sampling methods) as well as wavefunction-based methods for highly accurate electronic structure.

More information can also be found here.

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Selected Publications