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 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.
The candidate will have or be expected to obtain a first degree in chemical engineering, chemistry, materials science, physics or an associated discipline. The ability to work in an interdisciplinary environment that tackles questions across various fields of molecular science and engineering is expected. Knowledge of computational chemistry (e.g. density functional theory) and statistical mechanics (e.g. Monte Carlo) methods is desirable. Effective written and verbal communication, good time-management and the ability to work in a team are essential.
For further requirements please visit this link: https://www.ucl.ac.uk/chemeng/vacancies/images/Soft-Matter-Directed-Materials
Please note that due to funding restrictions the post is open to UK/EU citizens only. Further details about the studentship are available at the bottom of this page.
Applications must be directly submitted via the UCL PRiSM portal at: https://www.prism.ucl.ac.uk/#!/?project=217
If you have any queries regarding the vacancy, please contact Dr Michail Stamatakis, ([email protected]).