Density Functional Theory and Molecular Dynamics Studies of Selective Oxidation Reactions of Alcohols and Diols in Aqueous Solutions on Transition Metal Oxides (A06)

• 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 A06 investigates thermal and electrochemical oxidation reactions of alcohols on water-covered transition metal oxide surfaces by a combination of DFT and AIMD, focusing on the selectivity of alcohol oxidation reactions. Different reaction channels of 2-propanol oxidation are studied and the influence of surface composition, surface defects, and hetero-atom doping is investigated. The studies are further expanded to ethylene glycol to provide fundamental mechanistic aspects of alcohol oxidation.

• 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 Heads: Professor Dr. Kai Steffen Exner, since 7/2022; Professor Dr. Eckhard Spohr