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


   Cardiff School of Chemistry

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

Cardiff United Kingdom Computational Chemistry

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).

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 with programming in Python, are desirable, though 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 physics, or closely-related topics.

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)

Supervisors

Dr Andy Logsdail

How to apply

Start date options: 1st January 2022, 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 - View Website
This is an EPSRC iCASE funded post - View Website