Ab initio simulations of electrochemical reactions at CCSS surfaces (A04)

• Subject Area: Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 506711657

Project A04 aims to provide a highly realistic description of key catalytic reactions on selected CCSS surfaces through the use of ab initio molecular dynamics (AIMD) simulations. These simulations will explicitly take into account the impact of electrified surfaces, large electric fields in the interface region, potentiostat control, polarization of the electrolyte at the interface, and water co-adsorption and will thus allow us to understand and quantify how these mechanisms impact adsorption behavior and electrocatalytic activity of CCSS surfaces. This information will be critical for the high-throughput computational activities in A01 and for interpreting the electrochemical experiments performed in the C projects.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1625: Atomic-scale understanding and design of multifunctional compositionally complex solid solution surfaces
• Applicant Institution: Ruhr-Universität Bochum
• Project Head: Professor Dr. Jörg Neugebauer, since 1/2024