Quantum Chemical Investigation of Catalytic Cycles on Transition Metal Oxides (A05)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 388390466

Project A05 analyzes reaction intermediates and gains insight into the reaction mechanisms of catalytic redox reactions on transition metal oxide surfaces using quantum chemical electronic and molecular structure calculations within an embedded cluster ansatz. The focus is on alcohol oxidation reactions in the liquid phase and how the presence of the liquid phase changes the interaction of the reactants with the oxide surface, the intermediates and reaction pathways.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 247: Heterogeneous Oxidation Catalysis in the Liquid Phase – Mechanisms and Materials in Thermal, Electro-, and Photocatalysis
• Applicant Institution: Ruhr-Universität Bochum
• Project Head: Professor Dr. Christof Hättig