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B4: Theoretical studies on the interaction of excited species with catalyst surfaces

Principal Investigators: T. Jacob

Team


Jacob, Timo
(Principal Investigator)

Anton, Josef
(Staff)

Bogenrieder, Stefanie
(PhD)

Kirchhoff, Björn
(PostDoc)

Homann, Simon
(PhD)

Artmann, Evelyn
(PhD)

Forschner, Lukas
(PhD)

Description

Image

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.


Publications

Thesis

  • Simon Homann, PhD thesis - ongoing

Further reading

  • Theoretical Studies of Potential-Dependent and Competing Mechanisms of the Electrocatalytic Oxygen Reduction Reaction on Pt(111),
    J.A. Keith and T. Jacob,
    Angew. Chem. Int. Ed. 49, 9521–9525 (2010)

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