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

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