Understanding catalyst ignition at the fundamental level

Research Project, 2017 – 2019

In this project we will develop new collaborative experimental (nanosecond spectroscopy) and theoretical (kinetic Monte Carlo simulations) methods to access the rapid ignition/extinction processes and witness what triggers a catalyst to light-off. We will answer important questions such as How is the catalyst surface composed at the ignition/extinction? or How should the catalyst be designed to trigger ignition and prevent extinction? By using infrared active molecules, the catalyst surface state will be probed and the changes of the catalyst surface that occur on the 10-100 ns time scale will be followed. This is typically the relevant time scale for phase changes. Nanosecond spectroscopy has been used within organometallic complexation reactions, semiconductor materials, as well as a variety of photobiological systems. However, its application to heterogeneous catalytic systems as proposed here is unique. Theoretically, the time-evolution of the surface state will be described using kinetic Monte-Carlo based on information from first-principles calculations. Furthermore, theoretical spectroscopy will allow a direct comparison with experiment.