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EPSRC iCASE: PhD in Chemistry: Controlling selectivity of catalysts through the interaction of cobalt with promoters: a computational modelling investigation

   Cardiff School of Chemistry

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  Dr A Logsdail  No more applications being accepted  Funded PhD Project (Students Worldwide)

About the Project

Controlling selectivity of catalysts through the interaction of cobalt with promoters: a computational modelling investigation 

This project is dedicated to using computational simulations to understand the formation and application of supported Co nanocatalysts for Fischer-Tropsch synthesis, under the supervision of Dr Andrew Logsdail (Cardiff), Prof. Sarah Haigh (Manchester) and Dr James Paterson (bp). 

Achieving net zero emissions will require multiple technologies to be developed and realised in the coming years. Fischer-Tropsch (FT) is one such technology, with emergent application in the conversion of waste into ultra clean fuels, leading to approximately 80% emission reductions over landfill. Over several years, an understanding of the Co-based FT catalyst has been developed, and the role of promotional additives has proven critical during synthesis, catalyst treatment, and FT synthesis [1]; however, knowledge of how these promoters affect the chemistry remain poorly understood, with most progression to-date based on observation and hypothesis. Using state-of-the-art molecular modelling, this project aims to elucidate exactly how these additives impact catalyst formation and the subsequent application in FT synthesis, providing foundations to make more robust, sustainable and efficient catalysts. 

The project will use a multiscale combination of first-principles density functional theory (DFT) and microkinetic simulations to investigate the chemistry of interest (interaction of Co and promoters with catalyst support; phases stability of CoOx/MOx during pre-catalyst reduction; selectivity of reaction products with changing Co catalyst structure). Experience with performing modelling simulations and programming are desirable but not essential, as full training will be provided for suitable candidates. Candidates should have a demonstratable interest in theoretical or computational chemistry, heterogeneous catalysis, molecular or solid-state physics, materials science, or closely related topics. 

This project is supported by bp and hopes to support them to generate cleaner fuels to lower global emissions. You will receive regular mentoring from bp and be able to spend time in an industrial research environment if this is of interest. Nonetheless, the project aims are fundamental, so we expect to publish high impact outputs in world leading journals after industrial review. There will be opportunities to perform simulations on leading national and international facilities, and to present your work at international conferences. 


[1] Topics in Catalysis 2020, 63, 328-339 

Academic criteria

Candidates should hold or expect to gain a first class degree or a good 2.1 and/or an appropriate Master’s level qualification (or their equivalent). 

Applicants whose first language is not English will be required to demonstrate proficiency in the English language (IELTS 6.5 or equivalent) English language requirements for postgraduate students - Study - Cardiff University


Dr Andy Logsdail - Dr Andrew Logsdail - People - Cardiff University

Prof. Sarah Haigh Professor Sarah Haigh - Graphene - The University of Manchester

Dr James Paterson (6) James Paterson | LinkedIn

How to apply

Start date: 1st October 2022

Applications should be received no later Friday 29th April 2022. We will not be contacting applicants until after the deadline.

To apply please complete an online application - Chemistry - Study - Cardiff University

Please state the project title on the application form.

On your application please include a CV and a supporting statement (one side of A4) as to why you are good applicant for the post.

Short-listed applicants will be invited to interview. As part of the interview process, applicants will be asked to give a short presentation on their experience and suitability and answer a series of panel questions. Interviews are expected to take place remotely via Zoom in May 2022.

Applicants can expect to hear the outcome of their interview within 7 days.

Cardiff University is committed to supporting and promoting equality and diversity and to creating an inclusive environment for all. We welcome applications from all members of the global community irrespective of age, disability, sex, gender identity, gender reassignment, marital or civil partnership status, pregnancy or maternity, race, religion or belief and sexual orientation. 

We also have a wide range of UK funded posts available at the School of Chemistry, Cardiff University - Cardiff University Chemistry PhD Projects, Programs & Scholarships (

Funding Notes

This is a 4 year funded PhD with full stipend and UK or International tuition fees at UKRI rate -
This is an EPSRC iCASE funded post -
Full and part time study options available.
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