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EPSRC ICASE Tuning Zeolite Catalysts using Organic Additives: Molecular Modelling Studies

   Cardiff School of Chemistry

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  Dr A Logsdail  Applications accepted all year round  Funded PhD Project (UK Students Only)

About the Project

This project is dedicated to using computational simulations to understand the impact of organic additives in zeolite catalysed alcohol dehydration, under the supervision of Dr Andrew Logsdail (Cardiff) and Dr Gregory Price (BP).

Achieving net zero emissions will require multiple technologies to be developed and realised in the coming years, including new chemical processes. Zeolites are important materials used in industry as catalysts and adsorbents in the processing of renewables, chemicals, oil and gas. The unique behaviour of zeolites stems from their microporous structure; however, the structure is often bespoke to the application in hand, and the environment of the catalytic active site cannot be fine-tuned due to the relatively inflexible nature of the reaction cavity. Using state-of-the-art molecular modelling, this project aims to understand how organic additives can be used to selectively poison unselective reaction sites in zeolite catalysts for ethanol dehydration to ethylene. 

 The project will use a combination of static and dynamic first principles density functional theory (DFT) simulations to investigate molecular diffusivity in the zeolite catalysts, and the subsequent formation from ethanol of ethylene, diethyl ether, ethane and acetaldehyde. 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 manufacturing processes 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. 

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

How to apply

Start date options: 1st April 2022, 1st July 2022

Applications are accepted all year round.

To apply please complete an online application via our website, stating your supervisor’s name(s).

Funding Notes

4 year funded PhD with full stipend and UK tuition fees only at UKRI rate -
This is an EPSRC iCASE funded post -
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