Computer Aided Design for Green Ammonia Catalysis

This project is located at the intersection between two of the most consequential trends in modern society, namely, the rise in computer aided discovery and the necessity in moving towards a sustainable and circular economy. Currently, ammonia (NH3) synthesis uses between 3 and 5% of the world’s production of natural gas with approximately 50% of the world’s food production coming from ammonia synthesis. Unfortunately, the current industry standard is the century-old Haber-Bosch process, which is very inefficient and consumes approximately 1.8% of global energy output. It has been known for a century that finding the correct catalyst for the nitrogen reduction reaction would have a transformative effect on energy and food security as well as representing one of the holy grails of modern sustainable chemistry. The problem is that in many cases the desired nitrogen reduction reaction (NRR) is outcompeted on the surface of the catalyst by the unfavourable hydrogen evolution reaction (HER). Transition metal nitrides offer a tempting target for rational catalysis design because they contain inherent nitrogen atoms that can favour NRR over HER. Whilst, nitrides offer tempting target the immense chemical space of this class of materials means that classical synthetic chemical solutions would be insufficient on their own to explore the diverse catalysis of these material.<br /> <br /> This project will involve:<br /> (i) A first principles DFT study into the bulk and surface electronic properties of multiple transition metal carbides.<br /> (ii) Use of these calculations to create Machine Learning Potentials for an Artificial Intelligence driven molecular dynamics exploration of transition metal nitride chemical space (see link).<br /> (iii) Full characterisation of the ammonia synthesis reaction by selected transition metal nitrides.<br /> <br /> The student will benefit from the Quesne’s groups affiliation to the Materials Modelling Consortium (MMC), various Chemistry Computational Projects (CCPs) and STFC Scientific Computing (STFC-SCD), which provides a large network of colleagues to share knowledge and best practice of the latest software developments. They will also collaborate with some of the leading catalysis related Hubs of UK excellence, namely, the UK Catalysis Hub and the Cardiff Catalysis Hub. <br />

<p>Formal applications for research degree study should be made online through the <a href="https://www.leeds.ac.uk/research-applying/doc/applying-research-degrees">University's website</a>. Please state clearly in the Planned Course of Study section that you are applying for <em><strong>EPSRC DTP Engineering & Physical Sciences</strong></em>, in the research information section that the research degree you wish to be considered for is <em><strong>Computer Aided Design for Ammonia Catalysis</strong></em> as well as <a href="https://eps.leeds.ac.uk/chemistry/staff/15255/dr-matthew-quesne">Dr Matthew Quesne </a>as your proposed supervisor. <em><strong>Please state clearly in the Finance Section that the funding source you are applying for is EPSRC Doctoral Landscape Award 2025/26:  Chemistry.</strong></em></p> <p>If English is not your first language, you must provide evidence that you meet the University's minimum English language requirements (below).</p> <p><em>As an international research-intensive university, we welcome students from all walks of life and from across the world. We foster an inclusive environment where all can flourish and prosper, and we are proud of our strong commitment to student education. Across all Faculties we are dedicated to diversifying our community and we welcome the unique contributions that individuals can bring, and particularly encourage applications from, but not limited to Black, Asian, people who belong to a minority ethnic community, people who identify as LGBT+ and people with disabilities. Applicants will always be selected based on merit and ability.</em></p> <p>Applications will be considered after the closing date.  Potential applicants are strongly encouraged to contact the supervisors for an informal discussion before making a formal application. We also advise that you apply at the earliest opportunity as the application and selection process may close early, should we receive a sufficient number of applications or that a suitable candidate is appointed.</p> <p>Please note that you must provide the following documents in support of your application by the closing date of Friday 31 January 2025:</p> <ul> <li>Full Transcripts of all degree study or if in final year of study, full transcripts to date</li> <li>Personal Statement outlining your interest in the project</li> <li>CV</li> </ul>

Applicants to research degree programmes should normally have at least a first class or an upper second class British Bachelors Honours degree (or equivalent) in an appropriate discipline. The criteria for entry for some research degrees may be higher, for example, several faculties, also require a Masters degree. Applicants are advised to check with the relevant School prior to making an application. Applicants who are uncertain about the requirements for a particular research degree are advised to contact the School or Graduate School prior to making an application.

The minimum English language entry requirement for research postgraduate research study is an IELTS of 6.0 overall with at least 5.5 in each component (reading, writing, listening and speaking) or equivalent. The test must be dated within two years of the start date of the course in order to be valid. Some schools and faculties have a higher requirement.

<p class="MsoNoSpacing">A highly competitive EPSRC Doctoral Landscape Award providing full academic fees, together with a tax-free maintenance grant at the standard UKRI rate (£19,237 in academic session 2024/25) for 3.5 years.  Training and support will also be provided.</p> <p>This opportunity is open to all applicants.  All candidates will be placed into the EPSRC Doctoral Landscape Award Competition and selection is based on academic merit.</p> <p><strong>Important:</strong> Please note that that the award does <em><strong>not</strong></em> cover the costs associated with moving to the UK.  All such costs (<a href="https://www.leeds.ac.uk/international-visas-immigration/doc/applying-student-visa">visa, Immigration Health Surcharge</a>, flights etc) would have to be met by yourself, or you will need to find an alternative funding source. </p> <p>Please refer to the <a href="https://www.ukcisa.org.uk/">UKCISA</a> website for information regarding Fee Status for Non-UK Nationals.</p>

<p>For further information about this project, please contact Dr Matthew Quesne by email to <a href="mailto:M.G.Quesne@leeds.ac.uk">m.g.quesne@leeds.ac.uk</a></p> <p>For further information about your application, please contact PGR Admissions by email to <a href="mailto:maps.pgr.admissions@leeds.ac.uk">maps.pgr.admissions@leeds.ac.uk</a></p>