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

Principal Investigators: T. Jacob

Team

Jacob, Timo (Principal Investigator)

Anton, Josef (Staff)

Forschner, Lukas (PhD)

Description

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

• Thermodynamic Description of Interfaces Applying the 2PT Method on ReaxFF Molecular Dynamics Simulations
  C. K. Jung, L. Braunwarth, A. Sinyavskiy, T. Jacob
  Phys. Rev. B 103, 245419 (2021)
• An affordable option to Au single crystals through cathodic corrosion of a wire: Fabrication, electrochemical behavior, and applications
  M. Elnagar , J. M. Hermann, T. Jacob, L. A. Kibler
  Electrochimica Acta 372, 137867 (2021)
• The Effect of pH and Anion Adsorption on Formic Acid
  J. M. Hermann, A. Abdelrahman, T. Jacob, L. A. Kibler
  Electrochimica Acta 385, 138279 (2021)
• Simulations of the Oxidation and Degradation of Platinum Electrocatalysts
  B. Kirchhoff, L. Braunwarth, C. K. Jung, H. Jonsson, D. Fantauzzi, T. Jacob
  Small 16, 1905159 (2020)
• Exploring the Structure-Activity Relationship on Platinum Nanoparticles
  L. Braunwarth, C. K. Jung, T. Jacob
  Topics Catal. 63, 1647 (2020)
• Controlled-Atmosphere Flame Fusion Growth of Nickel Poly-oriented Spherical Single Crystals – Unravelling Decades of Impossibility
  D. Esau, F. M. Schütt, K. L. Vavaris, J. Björk, T. Jacob, G. Jerkiewicz
  Electrocatalysis 11, 1-13 (2020)
• Controlled Atmosphere Flame Fusion Single Crystal Growth of non-noble fcc, hcp and bcc metals using Copper, Cobalt and Iron
  F. M. Schütt, D. Esau, K. Liam Varvaris, S. Gelman, J. Björk, J. Rosen, G. Jerkiewicz, T. Jacob
  Angew. Chem. Int. Ed 59 (2–9), 2020
• Dielectric barrier discharge plasma treatment affects stability, metal ion coordination, and enzyme activity of bacterial superoxide dismutases
  M. Krewing, C. K. Jung, E. Dobbelstein, B. Schubert, T. Jacob, J. E. Bandow
  Plasma Process. Polym. e2000019 (2020)
• Grand Canonical ReaxFF Molecular Dynamics Simulations for Catalytic Reactions
  C. K. Jung, L. Braunwarth, T. Jacob
  Chem. Theory Comput. 15, 5810-5816 (2019)

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)