Background:
At the Danish National Research Foundation’s VISION Center at DTU Physics we are building the next generation of tranmission electron microscopes and utilize the microscopes to study the reactivity and stability of single nanoparticles. In order to improve the interpretation of experiments, atomic-scale simulations are helpful in various different ways.
Your Project:
We will in this project - using theoretical modeling - investigate how the structure of platinum 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.
The aim is to first produce a Gaussian Approximation Potential (GAP) for Pt, O, and C in order to drastically accelerate simulations of larger nanoparticles. Then the GAP will be used to carry out catalysis simulations that can be compared to experiments. The method will also be used to investigate how the surface structure of the nanocluster varies when a nanocluster is immerged in a reactive gas.
The Team:
In the Catalysis Theory Center at DTU Physics we are a group of approximately 20 researchers that work on various aspects of catalysis simulations, electronic structure theory, optimization problems, rate theory, modeling of electrocatalytic interfaces, and computational materials design. For more information about this project please contact PhD-student Benjamin T. Hinrichsen (or Professor Thomas Bligaard). You are of course also welcome to contact us to hear about other projects that we work on in the Catalysis Theory Center and in the VISION Center.
Prerequisites:
Some experience with Python programming would be essential. Additionally, a strong background in quantum mechanics, solid state physics, statistical mechanics and quantum chemistry, catalysis, and/or density functional theory would be desirable.