PhD Studentship in Computational Catalysis

Understanding how the structure of transition metal alloy catalysts affects their performance

The Department of Chemical Engineering at University College London (UCL) is seeking for a motivated and creative graduate student to work on computational catalysis and reaction engineering. The student will work under the guidance of Dr Michail Stamatakis and will focus on understanding how the structure of transition metal alloy catalysts affects their performance, for the hydrogenation of acetylene and butadiene towards ethylene and butane, respectively. Both hydrogenation processes are performed industrially on Pd-based alloys, in order to increase the purity of alkene feedstocks for use in polymerisation reactions downstream. Selectivity is a major challenge, as both molecules can undergo subsequent hydrogenations towards alkanes. Moreover, the structure of the alloy catalyst is dynamic, being affected by the presence of adsorbates, a phenomenon which further adds to the complexity of these systems.

In the core of the work, ab initio (first principles) calculations will provide key information about the stability of different alloy structures, as well as the underlying reaction mechanisms. Further, kinetic Monte Carlo models will be developed to assess the performance of the catalysts under different conditions. The aim of the project is to obtain a fundamental understanding of the reaction kinetics and identify catalysts and conditions resulting in optimised activity, selectivity and stability.

The studentship will start in Sep-2017 and is funded for 3 years. Stipend, as well as UK/EU fees are included. Deadline for applying: 27-Jun-2017. Applications must be directly submitted via the UCL PRiSM portal at the following link:

https://www.prism.ucl.ac.uk/#!/?project=217

If you have any queries regarding the vacancy, please contact Dr Michail Stamatakis at m.stamatakis@ucl.ac.uk.

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