Understanding dopant-controlled modification of electronic structure and reactivity of perovskite surfaces using ab initio calculations (B02)

• Subject Area: Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 463184206

Project B02 explores to what extent the surface Fermi levels of perovskites and related structures can be tailored by targeted incorporation of defects, solutes, and dopants, in order to enhance the reactivity for various reactions. This exploration is achieved by means of high-throughput density-functional-theory (DFT) calculations, evolutionary structure search algorithms and thermodynamic and kinetic modelling. The project employs BaTiO3 and BaInO2.5 as model systems and directly couples to experimental efforts of catalytic related projects.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1548: FLAIR - Fermi Level Engineering Applied to Oxide Electroceramics
• Applicant Institution: Technische Universität Darmstadt
• Project Head: Dr. Jochen Rohrer