Research Area A | Agnes Pockels Fellow Recipient 2023
Cluster of Excellence livMatS @ FIT – Freiburg Center for Interactive Materials and Bioinspired Technologies
Hydrogen peroxide (H2O2) is a green chemical oxidant commonly used in chemical synthesis and may be used as fuel to provide the necessary energy of advanced material systems. The industrial production of H2O2 through anthraquinone is energy-intensive, and distributing the product to the point of use can be challenging.
My project is a theoretical study to understand and optimize the catalytic production of H2O2. In this regard, I will work closely on the experiment to identify the characteristics of a good catalyst for this process. For this purpose, I will model the underlying processes using density functional theory (DFT). We will also further develop models for constant potential DFT, which allows us to simulate the behavior of the catalyst at varying external potentials.
Prof. Dr. Michael Moseler
Dr. Michael Walter