Karl Franzens University Graz
Graz University of Technology
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Karl Franzens University Graz | Graz University of Technology | |
Molecular Diffusion, Reaction and Self-Assembly on 2D Materials In the last decade, the surface science community has focused much of its effort on understanding the surface property of 2D materials, in particular graphene. From the technological standpoint, 2D materials have been employed in sensors, optical and electronic devices, membranes, microfluidics, biomedical devices and even in catalysis and electrochemical applications. Although much of the attention around 2D materials is due to their electronic properties, the link between those and the chemical activity of their surfaces and defects is less clear. In our group, we have employed computational methods based on dispersion-corrected density functional theory (DFT) to explore, at the atomic level, the link between the electronic structure of graphene and boron nitride and the behaviour of molecules adsorbed on their surfaces. In collaboration with the experimental groups, we investigate the ultrafast dynamics of ammonia and water on graphene and graphite. [1-2] More recently, we have investigated the reactive scattering of NH3, CH4 and butane on defective graphene and h-BN and suggested that the vacancies and edges of these 2D materials could be employed as active sites for dehydrogenation reactions. [3-4] We have also looked at the diffusion of much larger molecules, including pyrene and pyrazine and the self-assembled structure of bipyridine and triazine compounds. [5-7] Dispersion-corrected DFT seem to work remarkably well in describing the extremely flat potential energy surface of carbon surfaces. We are currently exploring the interaction of small biomolecules with graphene and pursuing novel routes for integrating quantum effects in proton tunnelling over surfaces. [8] |