Modelling of Photoelectrochemical Conversion

Dr. Jan Paul Menzel

Solar Irradiation is a cheap and abundant source of renewable energy to generate chemical fuels and drive small molecule conversion. However, its applicability is limited due to low stability and efficiency of devices, materials and assemblies, which are intrinsically governed by molecular and material properties, chemical reactivity, alignment between all components and dynamic processes occurring at the interfaces. These characteristics and mechanisms however are challenging to identify and not well understood.

In our group, we therefore explore photoinduced processes in photoelectrochemical conversion via computational simulation to unravel the relationship between molecular properties, chemical reactivity, selectivity and efficiency. This includes photochemistry, electrochemistry and catalysis, spanning from photoelectrochemical conversion on material interfaces, such as GaN nanowires, carbon nanotubes, metal and metal oxide nanoparticles and molecular species, to excited state simulations of photoinduced charge transfer between molecules and across the organic-inorganic interface. Our research combines various computational methods such as DFT, ab initio and semi-empirical molecular dynamics, quantum dynamics and excited state modelling to elucidate catalytic and photoinduced processes on the molecular scale.

If you are interested in collaborating to investigate (photo)electrochemical, catalytic and/or photoinduced processes, please feel free to contact us (janpaul.menzel{at}catalysis.de).

Students who are interested in the modelling of electrochemical catalysis and photoinduced process are cordially invited to join the group in the form of internships, as well as bachelor and master thesis projects. Students from Universities outside Germany and PhD students active in a research institution abroad are especially invited to join the group for an exchange e.g. in the form of ERASMUS or other exchange programs. Please contact Jan Paul Menzel (janpaul.menzel{at}catalysis.de).