The interaction of plasmas with surfaces is of importance not only for our fundamental understanding The interaction of plasmas with surfaces is of importance not only for our fundamental understanding of such interfaces, but also for applications such as in catalysis or in the energy sector. Due to their unique physical properties, plasmas are capable to alter the interfacial structure, help nanostructuring surfaces or even enhance the activity of a catalytic Surface. However, in order to make use of these properties detailed insights on the interaction between the (catalytic) surface and the plasma as well as on possible reaction mechanisms in the plasma environment are required on an atomistic scale. The aim of this project is to develop a theoretical framework for modelling surface-plasma interfaces based on quantum-mechanics, but also on molecular dynamics and to use this approach to investigate the morphology as well as processes at the surface-plasma interface, especially concentrating on plasma-catalytic reactions. While in liquid (e.g. aqueous) environments the ionic nature of a molecule is often preserved by solvation
effects, where the solvent dipoles arrange around the ion and form a kind of super-molecule, that can (easily) be treated in theoretical calculations, preserving the electronic and ionic structure of an atmospheric pressure air plasma is much more challenging. Within this project, we want to address the following issues:
(i) While for molecules or rather small systems multi-configurational methods or multi-reference Perturbation theory are able to describe excited states or plasmas, surface-plasma interfaces are beyond the capabilities of these approaches. We will develop a density functional theory-based approach to describe the physical and electronic properties of electronically excited species as well as a molecular dynamics-based approach to describe vibrationally excited species interacting with surfaces to mimic plasma-surface interfaces.
(ii) Equipped with these approaches, we will address the surface-plasma interface, focusing on the morphology of the interface, plasma-induced modifications on the surface structure (and possibly composition) and its electronic nature.
(iii) Finally, catalytic oxidation reactions in the plasma-environment will be studied, especially focusing on CO2 reduction and oxidation reactions (e.g. removal of VOCs, in particular n-butane).
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