Theoretical electrochemistry of CCSS surfaces and high-throughput exploration of CCSS thin film systems (A01)

• Subject Area: Synthesis and Properties of Functional Materials ; 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

The joint project integrates high-throughput calculation of electrochemical properties of SAA with their high-throughput experimental exploration. A01 develops the theory of CCSS electrocatalysis based on DFT simulations and uses it to predict SAA with high electrocatalytic performance. Understanding of how SAA determine catalytic activity will be developed by comparing predictions based on atomic scale mechanistic studies to experiments. A01 provides noble metal CCSS thin film systems in large compositional ranges in form of materials libraries synthesised by combinatorial sputtering as one part of the CRC’s material platform. Their properties are determined using high-throughput characterisation, providing a comprehensive theoretical and experimental dataset of CCSS systems and their electrochemical activity (with C01, C02) to the CRC.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1625: Atomic-scale understanding and design of multifunctional compositionally complex solid solution surfaces
• International Connection: Denmark
• Applicant Institution: Ruhr-Universität Bochum
• Project Heads: Professor Dr.-Ing. Alfred Ludwig, since 1/2024; Professor Dr. Jan Rossmeisl