The aim of this position is to use theoretical methods to investigate how oxide-supported PdPt particles behave under operando conditions, i.e. during the catalytic reaction. The project is part of the Collaborative Research Center (CRC) “TrackAct - Tracking the Active Site in Heterogeneous Catalysis for Emission Control” (https://www.trackact.kit.edu). Within the SFB, there are various collaborations with other working groups, as well as activities of the PhD students involved.

You take on the following tasks in particular:

• Calculating the stability of catalysts using density functional theory and statistical thermodynamics
• Modeling with machine learning
• Evaluation of alloy properties with Monte Carlo simulations
• Kinetic simulation with mean-field models
• Publication of research results and participation in international conferences
• Cooperation and exchange with other working groups and doctoral students of the CRC

You have:

• a completed scientific university degree (Master's degree) in chemistry or a related field of study
• Knowledge of chemistry and quantum chemical methods
• Computer skills in Linux and programming languages (e.g. Python)
• Good communication skills
• Team spirit and ability to engage in constructive scientific exchange with colleagues