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Date: Mon Feb 27 05:00:34 2017
Subject: 17.02.27 PhD Studentship in Computational Catalysis

The lab of Dr Michail Stamatakis at the Department of Chemical Engineering 
at University College London (UCL) is seeking a graduate student to work 
on computational catalysis and reaction engineering. The project 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.

Please note that due to funding restrictions the post is open to 
UK/EU citizens only. Applications must be directly submitted via the 
UCL PRiSM portal:!/?project=217

If you have any queries regarding the vacancy, please contact 
Dr Michail Stamatakis (m.stamatakis|| 

For more information on Dr Stamatakis's work please visit:
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Modified: Mon Feb 27 10:00:34 2017 GMT
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