Multiscale Modeling of the Oxidative Removal of Pollutants (B04)

• Subject Area: Technical Chemistry ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 426888090

This project aims at a theoretical description of the oxidative removal of pollutants over noble metal based catalysts by a multiscale approach using DFT calculations that form the basis of kinetic modeling of reactor models. As starting point we consider investigations of CO and CH4 oxidation over supported Pt and Pd-based catalysts. Central questions relate to the identification of the active site for the various types of materials investigated and the corresponding reaction mechanism at the atomic-scale. Using the kinetics derived from the DFT calculations an elementary-step-based microkinetic model will be de-veloped for fixed bed/plug flow (1D) and channel (2D) reactor models.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1441: Tracking the active site in heterogeneous catalysis for emission control (TrackAct)
• Applicant Institution: Karlsruher Institut für Technologie
• Project Heads: Dr. Sofia Angeli; Professor Dr. Felix Studt