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AI-guided metal recovery from spent lithium batteries


Key facts

Type of research degree
Application deadline
Friday 28 June 2024
Project start date
Tuesday 1 October 2024
Country eligibility
UK only
Competition funded
Source of funding
Doctoral training partnership
Dr Bao Nguyen
Additional supervisors
Prof. Patrick McGowan
School of Chemistry
<h2 class="heading hide-accessible">Summary</h2>

Ligand/material discovery has been carried out through laborious trial-and-error approaches. Recent advances in high throughput computational chemistry and AI/Machine Learning provided us with a more efficient, in silico approach to develop new ligands for functional materials and catalysis. We aim to extend the Big Data/high throughput DFT methodology in Nguyen group to carry out ligand discovery in silico for Li, Mn, Co and Ni recovery from spent lithium batteries. This will take advantage of experience in Nguyen group on using AI and Machine Learning for ligand discovery in catalysis.1,2 <br /> <br /> The student will analyse literature ligands for Li, Mn, Co and Ni using cheminformatics and data science techniques to identify the required features of successful ligands (i.e. high binding strength). These insights will inform an exhaustive search of the Cambridge Structural Database (CDS, 1.5M structures) for potential ligands and their performance will be evaluated with high throughput DFT calculations. The workflow will be automated with Python code developed in Nguyen group, in collaboration with DiLabio group at University of British Columbia, which will significantly speed up our workflow to minutes per ligands. The most successful ligands identified in silico will be prepared and validated experimentally. Further refinement of the lead ligands through rational design, computational evaluation, and experimental validation will be carried out. The successful and novel ligands will be developed into new commercial products for recovering these critical metals from spent lithium batteries.<br /> <br /> References: <br /> 1. Catal. Sci. Technol. 2023, 13, 2407-2420; <br /> 2. ChemCatChem 2024, e202301475.<br />

<h2 class="heading hide-accessible">Full description</h2>

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<h2 class="heading">How to apply</h2>

<p>Formal applications for research degree study should be made online through the&nbsp;<a href="">University&#39;s website</a>. Please state clearly in the Planned Course of Study that you are applying for&nbsp;<em><strong>EPSRC DTP Engineering &amp; Physical Sciences</strong></em>&nbsp;(if you do not apply to this programme code, your application will not be considered),&nbsp;in the research information section&nbsp;that the research degree you wish to be considered for is <em><strong>AI-guided metal recovery from spent lithium batteries</strong></em> as well as&nbsp;<a href="">Professor Bao Nguyen</a> as your proposed supervisor&nbsp;and<em><strong>&nbsp;in the Finance Section, the funding source that you are applying for is</strong></em>&nbsp;<em><strong>EPSRC DTP Engineering &amp; Physical Sciences 2024/25: Chemistry</strong></em></p> <p>If English is not your first language, you must provide evidence that you meet the University&#39;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. &nbsp;Potential applicants are strongly encouraged to contact the supervisors for an informal discussion before making a formal application. &nbsp;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 29 April 2024:</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>

<h2 class="heading heading--sm">Entry requirements</h2>

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.

<h2 class="heading heading--sm">English language requirements</h2>

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.

<h2 class="heading">Funding on offer</h2>

<p>A highly competitive EPSRC Doctoral Training Partnership Studentship, in partnership with&nbsp;GoldenKeys Hi-tech Ltd, offering the award of fees, together with a tax-free maintenance grant of &pound;19,237 for 3.5 years.&nbsp; Training and support will also be provided.</p> <p>This opportunity is open to UK applicants only.&nbsp; All candidates will be placed into the EPSRC Doctoral Training Partnership Studentship Competition and selection is based on academic merit.</p> <p>Please refer to the&nbsp;<a href="">UKCISA</a>&nbsp;website for&nbsp;information regarding Fee Status for Non-UK Nationals.</p>

<h2 class="heading">Contact details</h2>

<p>For further information about this project, please contact Professor Bao Nguyen by email to&nbsp;<a href="">b</a><a href=""></a>&nbsp;or by telephone to&nbsp;+44 (0)113 343 0109.</p> <p>For further information about your application, please contact Doctoral College Admissions by email to&nbsp;<a href=""></a></p>