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PhD Studentship: Predictive Molecular Modelling towards Preventing Catalyst Poisoning in Methane Valorisation Chemistries

   Department of Chemical Engineering

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  Dr M Stamatakis  No more applications being accepted  Funded PhD Project (Students Worldwide)

About the Project

Vacancy information

The UCL Department of Chemical Engineering has a world-class standing, and maintains an extensive research portfolio across a wealth of areas, from the molecular scale to the scale of industrial plants.

Within the Multiscale Computational Catalysis and Materials Science group, led by Dr. Michail Stamatakis, the Department is seeking an enthusiastic and dedicated PhD student, who will use molecular simulation to advance the understanding and prevention of catalyst deactivation via poisoning, and guide the development of superior catalytic materials and reactive processes. The project has significant industrial relevance, and is part of a long-standing collaboration between UCL and Johnson Matthey, a prominent British multinational speciality chemicals and sustainable technologies company.

The post is fully funded for 3.5 years starting in October 2022.

Studentship description

Catalyst deactivation incurs costs of the order of billions of dollars per year for process shutdown and catalyst replacement / regeneration in the chemical industry. Motivated by addressing this issue, this project will develop and use predictive modelling approaches to guide the development of catalytic materials and processes that prevent deactivation via poisoning. Of specific interest are carbon-based (coke) and sulphur-based (impurities) species that act as poisons in methane-steam reforming and methane partial-oxidation chemistries. The successful candidate will perform quantum chemistry calculations and kinetic Monte Carlo simulations to identify poisoning-resistant alloy catalysts and predict their performance over a range of operating conditions. The predictions delivered will inform catalyst synthesis efforts towards the development of economical chemical processes, in collaboration with our industrial partner, Johnson Matthey.

Person specification

The successful candidate will have completed or be near completion of a first-class degree at the MEng or MSc level in Chemical Engineering, Chemistry, Physics, Materials Science or a related discipline.

Effective written and verbal communication skills, good time-management and the ability to work independently, yet within a collaborative environment, are essential.

Familiarity with quantum chemistry and statistical mechanics concepts is a desirable but not necessary requirement.


Please note that due to funding restrictions the post is open to UK citizens; however if an overseas candidate is able to fund the difference between overseas and home fees themselves, they are welcome to apply. Funding will cover 3 years fees, and 3.5 years stipend.

How to apply

All applications must be submitted through the UCL portal. The contact email is only for general enquiries and not for the submission of applications. Please submit your application via https://evision.ucl.ac.uk/urd/sits.urd/run/siw_ipp_lgn.login?process=siw_ipp_app&code1=RRDCENSING01&code2=0033 . Your application should be supported by a CV, a statement of interest, and contact details of two referees. Please nominate Dr Michail Stamatakis as supervisor on the application form.

If you have any queries regarding the vacancy, please contact Dr Michail Stamatakis ([Email Address Removed]).

For further information on the MPhil/PhD course as well as the recruitment and selection process, please click on the link below:


Funding Notes

Stipend: £18,000 per year
Start date: 1 October 2022
Duration: 3 years fees and 3.5 years stipend
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