Gas-Surface Interactions Investigated by Atomistic Simulations (A01)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Theoretical Condensed Matter Physics
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 516238647

In this project, the interactions between atomic oxygen and metals or oxides are studied at the atomistic level (ab initio / molecular dynamics based on density functional theory and machine learning techniques). The fractions of reflected, adsorbed, and chemically reacting atoms, as well as energy and momentum transfer, are determined as a function of material, incident energy and angle, roughness, and temperature, among other factors. Adsorption energies and diffusion paths of oxygen at the surface, in the material and along metal-oxide interfaces are also calculated.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1667: Advancing Technologies of Very Low Altitude Satellites (ATLAS)
• Applicant Institution: Universität Stuttgart
• Project Heads: Professor Dr. Johannes Kästner; Professor Dr. Johannes Roth