We will in this project using theoretical modeling investigate how the structure of platinum alloy nanoclusters evolve over time in a reactive atmosphere of CO and O2. The project will be carried out in close connection with parallel experiments of single-particle CO oxidation performed at the VISION Center at DTU Physics.
With the newly developed Ghost-BEACON method (Casper Larsen & Karsten Jacobsen, DTU Physics) it is possible to drastically accelerate the computational global optimization of the atomic structure of nanoclusters. In this project we shall extend the global optimization method to the case where the cluster is emerged in a reactive gas, and investigate the effect of the gas on structure and segregation.
Requirements
For BSc project: Python programming, quantum mechanics, solid state physics. For MSc project: additionally experience with electronic structure simulations or density functional theory.
