CRC 1316 Transient Atmospheric Plasmas: From Plasmas to Liquids To Solids

A1 A2 A3 A4 A5 A6 A7 A8 A9 B1 B2 B4 B5 B7 B8 B11 B12 B13 B14 B15 INF MGK PR

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

Principal Investigators: T. Jacob


Jacob, Timo
(Principal Investigator)

Anton, Josef



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.



  • 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)