Conversion of CO2 into valuable chemical compounds, based on green hydrogen is a promising way to mitigate the effect of the global warming. However, the efficient realization of this process needs novel catalysts. Their research is a complex, multi-disciplinary task, where several research fields are involved. We focus on the research of new, cluster and doped graphene based catalysts for hydrogen evolution, where we follow a systematic approach, involving computational investigation and design, in collaboration with experimental synthesis and analysis.
Metal clusters (composed of a few to few hundred atoms) show highly different properties from the bulk, as due to their small size the quantum confinement effect play a highly important role. In line, their properties vary considerably and non-monotnously with their size, thus using well selected composition and size, high catalytic activity can be obtained. We will investigate the deposition of these clusters on doped graphene derivatives, as these are not only models of generally applied carbon electrodes, but are also promising for new materials.
The aim of the Ph.D. work is to model and understand the electronic structure of doped graphene-metal cluster systems using high level quantum chemical and solid state physics methods. The target is to understand the effect of the dopant concentration on the electronic structure, conductivity and cluster binding and also on the connection to the electrocatalytic activity.
The work is connected to our ongoing Horizon 2020 ITN project for carbon dioxide-hydrogenation using metal clusters (www.catchy-etn.eu) involving also the Furukawa Electric Institute of Technology, and is also supported by our international collaboration with the University of Leuven, Belgium for synthesis and analysis of these systems.