Theoretical studies on the interaction of excited species with catalyst surfaces (B04)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 327886311

The aim of this project is to develop a theoretical understanding of surface/plasma interfaces on an atomistic scale. As this involves effects on different time- and length-scales that have to be addressed, a multiscale-approach is developed and adapted that connects quantum-mechanics, molecular dynamics, kinetic Monte-Carlo and thermodynamics in order to investigate the morphology as well as processes at the surface/plasma interface, especially concentrating on plasma-electrolytic reactions. Consequently, the project involves a method development as well as an application part. Regarding the application, we aim at resolving the structure–plasma–activity relationship for plasma-assisted catalytic reactions involving CO2 reduction, the n-butane oxidation and the ammonia synthesis. By varying the plasma parameters in our simulations, we might even be able to optimize the plasma conditions for particular reactions.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1316: Transient atmospheric plasmas - from plasmas to liquids to solids
• Applicant Institution: Ruhr-Universität Bochum
• Project Head: Professor Dr. Timo Jacob