Job announcements relevant to people interested in electronic structure calculations…
The Psi-k forum mailing lists are currently closed to new posts pending replacement with a new system..
In light of the Russian military offensive in Ukraine, we request that announcements relating to events, jobs and other activities associated with institutions supported by the Russian and Belarusian states are not posted to the Psi-k forum.
PhD Studentship in Computational Catalysis (No replies)
Back to Job listings...
Understanding how the structure of transition metal alloy catalysts affects 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 [email protected]. More information about the group's research activities can be found in the following links:
http://www.ucl.ac.uk/~ucecmst/index.html
http://zacros.org/