Theoretical Characterization of Nitrogen-Doped Graphene Oxide Quantum Dots
Materials capable of catalyzing water splitting reactions when irradiated by sunlight show considerable promise as a hydrogen fuel source. These photocatalysts are suitable for large scale hydrogen production, since the process requires only water, solar energy and the catalyst itself.
One such material is graphene oxide (GO) which is particularly interesting because its properties can be easily tuned to enhance its efficiency. In this project, we investigate how different functionalization patterns affect the photocatalytic activity of nitrogen-doped GO by calculating theoretical IR, UV and X-ray spectra for a number of suitable model systems (shown above). As the mechanisms behind GO induced water splitting are unknown, these calculations are necessary for designing an optimal photocatalyst.
HZB Summer Student 2017, Research group for theoretical chemistry
Theoretical and Experimental Physics student, University of Belgrade