Molecular Dynamics Simulations of Oxidation Catalysis at Complex Interfaces (A10#)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Physical Chemistry of Solids and Surfaces, Material Characterisation
• Term: since 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 388390466

The goal of project A10(N) is the detailed atomistic understanding of the thermal oxidation of small alcohols in aqueous solution at Co3O4 surfaces. For this purpose, we will carry out molecular dynamics and metadynamics simulations based on energies and forces provided by a highdimensional neural network potential. The high efficiency of this machine learning potential will allow to study complex interface and to identify active sites of the catalytic process using realistic structural model systems.

• 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. Jörg Behler