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PhD thesis "Computational investigation of supported nanoparticles"

Organizational unit

Institute of Catalysis Research und Technology (IKFT)

Job description

The PhD project focuses on the theoretical investigation of catalytically active, supported transition metal nano alloys. The goal is to understand how the particle shape and properties depend on metal-support interaction and external conditions such as temperature and gas phase composition. It is additionally planned to investigate how particles change over time through rearrangements and sintering. The computational investigation will mainly be based on density functional theory, but it is also planned to explore computationally more efficient approaches such as force fields or machine learning. The kinetics of sintering and particle rearrangement will be simulated through mean field and kinetic Monte Carlo simulations.

The project is part of a recently granted “Sonderforschungsbereich (SFB)” (Collaborative Research Centre (CRC)). In the CRC “TrackAct (Tracking the Active Site in Heterogeneous Catalysis for Emission Control)“, over 20 scientists – mainly at KIT – work together using both experimental and theoretical approaches to understand supported noble metal catalysts for emission control from the atomic scale up to the application in combustion engines. While there will be interaction with many other groups in the CRC, the closest collaboration is with the group of Prof. Dr. Andreas Stierle at the Deutsches Elektronen-Synchrotron (DESY) NanoLab in Hamburg, where nanoparticles are investigated mainly with in-situ and operando X-Ray imaging techniques.

Starting date

as soon as possible

Personal qualification

  • Diploma or Master in chemistry or physics or a related relevant discipline
  • Background in atomistic simulations (DFT, ab initio, force fields)
  • Linux and programming knowledge will be useful

Contract duration

limited to 3 years

Application up to


Contact person in line-management

For further information, please contact Dr. Pleßow, phone +49 (0)721 608-24413.

The PhD work will be carried out KIT Campus North and will be supervised mainly by Dr. Philipp Pleßow as well as Prof. Dr. Felix Studt (“Doktorvater”). The position (75% E13) is planned for three years.

Please apply online using the button below for this vacancy number 38-2020 IKFT.

Ausschreibungsnummer: 38-2020 IKFT

Recognized severely disabled persons will be preferred if they are equally qualified.


Personnel Support is provided by:
Mr Gehringer
Phone: +49 721 608-25004,

Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany