DPhil in Chemistry IDLA: GenAI-Accelerated Kinetic Modelling of Catalytic CO2 Valorisation
About the course
This Engineering and Physical Sciences Research Council (EPSRC) funded project in the DPhil in Chemistry will require you to investigate a particular project in depth and write a thesis which makes a significant contribution to the field.
By applying via this page, you will be considered for the specific project of the DPhil in Chemistry that is named above and described in more detail below. If you are interested in a different research area, please consider applying for the main DPhil in Chemistry course or a different IDLA project.
This course is focussed on a single project funded by the EPSRC Industrial Doctoral Landscape Award (IDLA): GenAI-Accelerated Kinetic Modelling of Catalytic CO2 Valorisation. The industrial partner for this project is IBM UK Ltd. You will acquire a wide range of research and transferable skills, as well as in-depth knowledge, understanding and expertise in your chosen field of research. You will become part of a vibrant community of researchers.
The EPSRC Industrial Doctoral Landscape Award (IDLA), which funds this course, was previously known as Industrial Cooperative Awards in Science and Engineering (ICASE).
The adverse environmental effects of fossil fuel consumption have motivated significant efforts to defossilise the energy, mobility and chemical industries. Photo/electro-catalytic conversion of greenhouse gas CO2 into value-added chemicals has attracted interest towards mitigating climate change and developing sustainable, circular economies. Lanthanum-cuprate perovskites (LCO), are highly promising photo/electro-catalysts for this conversion, but have stability issues due to catalyst reconstruction/restructuring, involving copper (Cu) exsolution to the surface. This leads to reaction yield issues, due to the different reactions possible on pristine perovskite facets versus on Cu single-atoms or nanoclusters thereon.
Motivated by these challenges this DPhil project aims at (i) developing and training a generative AI (GenAI) tool to propose possible reaction/surface reconstruction steps, towards accelerating the exploration of Cu exsolution and CO2 conversion pathways on LCO, (ii) fine-tuning machine-learning interatomic potentials (MLIP), eg MACE-MP-0, Open Materials 2024 (OMat24), or Open Catalyst 2022 (OC22), which will be used to refine the GenAI-proposed steps, and (iii) using the dataset generated by GenAI to parameterise kinetic Monte Carlo (KMC) simulations towards mapping out the stability and selectivity of LCO structures for a range of conditions. The project will thus deliver fundamental understanding of the mechanisms that affect catalytic performance and will guide the development of superior CO2 conversion photo/electro-catalysts.
Attendance
The course is full-time and requires attendance in Oxford. Full-time students are subject to the University's Residence requirements.
Provision exists for students on some courses to undertake their research in a ‘well-founded laboratory’ outside of the University. This may require travel to and attendance at a site that is not located in Oxford. Where known, existing collaborations will be outlined on this page. Please read the course information carefully, including the additional information about course fees and costs.
Resources to support your study
As a graduate student, you will have access to the University's wide range of world-class resources including libraries, museums, galleries, digital resources and IT services.
The Bodleian Libraries is the largest library system in the UK. It includes the main Bodleian Library and libraries across Oxford, including major research libraries and faculty, department and institute libraries. Together, the Libraries hold more than 13 million printed items, provide access to e-journals, and contain outstanding special collections including rare books and manuscripts, classical papyri, maps, music, art and printed ephemera.
The University's IT Services is available to all students to support with core university IT systems and tools, as well as many other services and facilities. IT Services also offers a range of IT learning courses for students, to support with learning and research.
Workspace will be related to individual circumstances. If undertaking experimental work, you will be provided with space in a laboratory with access to all the required equipment. If undertaking theoretical research, you will have shared office space.
The Department of Chemistry has one of the largest and well-resourced research laboratories in the world. You will have access to the department’s IT support staff, to the Radcliffe Science Library and other University libraries, and centrally provided electronic resources, technical workshops and glass workshops. Experimental facilities are available as appropriate to the research topic. The provision of other resources specific to your project should be agreed with your supervisor as a part of the planning stages of the agreed project.
Supervision
The successful candidate will join the Multiscale Computational Catalysis and Materials Science research group, led by Dr Michail Stamatakis at the Department of Chemistry. The successful candidate will also have the opportunity to be mentored by an experienced research scientist from IBM as part of the supervision team alongside the academic staff at the University of Oxford. Additionally, they will be hosted for at least 3 months by the IBM Research team at the Daresbury Sci-tech campus or at the Hursley R&D Lab, and will have the opportunity to work with a range of professional research scientists across a wide range of domains including machine learning, computer science, geospatial AI and software engineering.
Assessment
You will be admitted as a Probationary Research Student. At the end of the first year, you will undergo a Transfer of Status assessment, to ensure that you have the potential to gain a doctorate. This assessment is made by independent assessors on the basis of a report, a short presentation and an oral examination. Assuming that you satisfactorily transfer to DPhil status, your research proceeds with quarterly reporting throughout the rest of your course. By the end of the third year, you must pass the Confirmation of Status assessment, to ensure that you are on track to complete the thesis within a reasonable time.
You will be expected to submit a DPhil thesis within, at most, four years from the date of admission. Your thesis will be read by two examiners, one of whom is normally from Oxford and one from elsewhere, and you will be assessed via the thesis and an oral (viva voce) examination. The examiners will judge, along with other requirements, whether you have made a significant and substantial contribution to your particular field of learning.
Graduate destinations
Students who have graduated from previous chemistry doctoral courses often remain in chemistry. Many continue in academic research as post docs and, later, run their own independent research programmes. Some go into the educational sector, and some go into industry (particularly the health-related industries such as pharmaceuticals). There is a wide variety of other destinations, including scientific writers, patent attorneys, government and the civil service; and a few go into financial services.
The department runs annual careers events for graduate students, and the Oxford University Careers Service offers a variety of specialist support. The department also hosts a large number of visits from prospective employers, where students can find out more information. There is an Alumni Officer, who keeps in touch with graduates, and the department runs a number of social and scientific events for them.
Changes to this course and your supervision
The University will seek to deliver this course in accordance with the description set out in this course page. However, there may be situations in which it is desirable or necessary for the University to make changes in course provision, either before or after registration. The safety of students, staff and visitors is paramount and major changes to delivery or services may have to be made if a pandemic, epidemic or local health emergency occurs. In addition, in certain circumstances, for example due to visa difficulties or because the health needs of students cannot be met, it may be necessary to make adjustments to course requirements for international study.
Where possible your academic supervisor will not change for the duration of your course. However, it may be necessary to assign a new academic supervisor during the course of study or before registration for reasons which might include illness, sabbatical leave, parental leave or change in employment.
For further information please see our page on changes to courses and the provisions of the student contract regarding changes to courses.
Entry requirements for entry in 2025-26
Proven and potential academic excellence
The requirements described below are specific to this course and apply only in the year of entry that is shown. You can use our interactive tool to help you evaluate whether your application is likely to be competitive.
Please be aware that any studentships that are linked to this course may have different or additional requirements and you should read any studentship information carefully before applying.
Degree-level qualifications
As a minimum, applicants should hold or be predicted to achieve the following UK qualifications or their equivalent:
- a first-class or strong upper second-class undergraduate degree with honours in a subject relevant to the proposed research. Normally this will be a chemistry degree, but degrees in other physical sciences or in a biological science may be suitable.
Entrance is very competitive and most successful applicants have a first-class degree or the equivalent.
For applicants with a bachelor's degree from the USA, the minimum overall GPA that is normally required to meet the undergraduate-level requirement is 3.5 out of 4.0. However most successful applicants have a GPA of 3.7.
If your degree is not from the UK or another country specified above, visit our International Qualifications page for guidance on the qualifications and grades that would usually be considered to meet the University’s minimum entry requirements.
GRE General Test scores
No Graduate Record Examination (GRE) or GMAT scores are sought.
Other qualifications, evidence of excellence and relevant experience
- A previous master's degree (either an integrated master's degree or stand-alone) is preferred, but is not required.
- Prior publications are not expected but may help to indicate your aptitude for research.
- Applicants with substantial professional experience are welcome.
- It would be expected that graduate applicants would be familiar with the recent published work of their proposed supervisor and have an understanding of the background to their proposed area of study.
English language proficiency
This course requires proficiency in English at the University's standard level. If your first language is not English, you may need to provide evidence that you meet this requirement. The minimum scores required to meet the University's standard level are detailed in the table below.
| Test | Minimum overall score | Minimum score per component |
|---|---|---|
| IELTS Academic (Institution code: 0713) | 7.0 | 6.5 |
TOEFL iBT, including the 'Home Edition' (Institution code: 0490) | 100 | Listening: 22 Reading: 24 Speaking: 25 Writing: 24 |
| C1 Advanced* | 185 | 176 |
| C2 Proficiency† | 185 | 176 |
*Previously known as the Cambridge Certificate of Advanced English or Cambridge English: Advanced (CAE)
†Previously known as the Cambridge Certificate of Proficiency in English or Cambridge English: Proficiency (CPE)
Your test must have been taken no more than two years before the start date of your course. Our Application Guide provides further information about the English language test requirement.
Declaring extenuating circumstances
If your ability to meet the entry requirements has been affected by the COVID-19 pandemic (eg you were awarded an unclassified/ungraded degree) or any other exceptional personal circumstance (eg other illness or bereavement), please refer to the guidance on extenuating circumstances in the Application Guide for information about how to declare this so that your application can be considered appropriately.
References
You will need to register three referees who can give an informed view of your academic ability and suitability for the course. The How to apply section of this page provides details of the types of reference that are required in support of your application for this course and how these will be assessed.
Supporting documents
You will be required to supply supporting documents with your application. The How to apply section of this page provides details of the supporting documents that are required as part of your application for this course and how these will be assessed.
Performance at interview
A shortlist of candidates will be invited for interview.
Interviews are arranged directly by the prospective supervisors and usually they are conducted via MS Teams. Typically, the interview lasts up to 30 minutes and it may include discussion on your research interests and subject-related questions.
Offer conditions for successful applications
If you receive an offer of a place at Oxford, your offer will outline any conditions that you need to satisfy and any actions you need to take, together with any associated deadlines. These may include academic conditions, such as achieving a specific final grade in your current degree course. These conditions will usually depend on your individual academic circumstances and may vary between applicants. Our 'After you apply' pages provide more information about offers and conditions.
In addition to any academic conditions which are set, you will also be required to meet the following requirements:
Financial Declaration
If you are offered a place, you will be required to complete a Financial Declaration in order to meet your financial condition of admission.
Disclosure of criminal convictions
In accordance with the University’s obligations towards students and staff, we will ask you to declare any relevant, unspent criminal convictions before you can take up a place at Oxford.
Academic Technology Approval Scheme (ATAS)
This course may require you to obtain an ATAS certificate before you can apply for a visa/immigration permission. If you are offered a place, the academic department will confirm whether an ATAS certificate is required. If so, they will also send you the information you need to apply for one. You can apply for ATAS whilst your offer is conditional and before the Confirmation of Acceptance for Studies (CAS) is issued. Further information about ATAS is available on the student visa webpages.
Other factors governing whether places can be offered
The following factors will also govern whether candidates can be offered places:
- the ability of the University to provide the appropriate supervision for your studies, as outlined under the 'Supervision' heading in the About section of this page;
- the ability of the University to provide appropriate support for your studies (eg through the provision of facilities, resources, teaching and/or research opportunities); and
- minimum and maximum limits to the numbers of students who may be admitted to the University's taught and research programmes.
Chemistry
Oxford is one of the leading chemistry research departments in the world, with around 80 academic staff carrying out international level research and an annual research income of around £38 million.
In the most recent national assessment of research (REF 2021) 66% of our research output was judged world-leading, and 32% was judged internationally excellent. The department has a number of research themes, including:
- catalysis
- synthesis
- chemistry at the interface with biology and medicine
- sustainable energy chemistry
- kinetics, dynamics and mechanism
- advanced functional materials and interfaces
- innovative measurement and photon science
- theory and modelling of complex systems.
The facilities at Oxford for research and teaching are among the best available in the UK, with a wide range of the latest instrumentation and a huge computational resource networked throughout the University and beyond to national computing centres. Among the facilities available are the latest in automated X-ray diffractometers, electron microscopes, scanning tunnelling microscopes, mass spectrometers, high-field nuclear magnetic resonance (NMR) spectrometers and specialised instruments for the study of solids.
Funding
The successful applicant who is offered a place on this course will be offered a fully-funded scholarship, covering all course fees for the duration of their course and a living stipend.
Costs
Annual course fees
The fees for this course are charged on an annual basis.
Fees for the 2025-26 academic year at the University of Oxford
Fee status | Annual Course fees |
| Home | £10,070 |
| Overseas | £27,870 |
What do course fees cover?
Course fees cover your teaching as well as other academic services and facilities provided to support your studies. Unless specified in the additional information section below, course fees do not cover your accommodation, residential costs or other living costs. They also don’t cover any additional costs and charges that are outlined in the additional information section below.
How long do I need to pay course fees?
Course fees are payable each year, for the duration of your fee liability (your fee liability is the length of time for which you are required to pay course fees). For courses lasting longer than one year, please be aware that fees will usually increase annually. For details, please see our guidance on changes to fees and charges.
Following the period of fee liability, you may also be required to pay a University continuation charge and a college continuation charge. The University and college continuation charges are shown on the Continuation charges page.
Where can I find further information about fees?
The Fees and Funding section of this website provides further information about course fees, including information about fee status and eligibility and your length of fee liability.
Additional information
There are no compulsory elements of this course that entail additional costs beyond fees (or, after fee liability ends, continuation charges) and living costs. However, please note that, depending on your choice of research topic and the research required to complete it, you may incur additional expenses, such as travel expenses, research expenses, and field trips. You will need to meet these additional costs, although you may be able to apply for small grants from your department and/or college to help you cover some of these expenses.
Living costs
In addition to your course fees and any additional course-specific costs, you will need to ensure that you have adequate funds to support your living costs for the duration of your course.
Living costs for full-time study
For the 2025-26 academic year, the range of likely living costs for a single, full-time student is between £1,425 and £2,035 for each month spent in Oxford. We provide the cost per month so you can multiply up by the number of months you expect to live in Oxford. Depending on your circumstances, you may also need to budget for the costs of a student visa and immigration health surcharge and/or living costs for family members or other dependants that you plan to bring with you to Oxford (assuming that dependant visa eligibility criteria are met).
Further information about living costs
The current economic climate and high national rate of inflation make it very hard to estimate potential changes to the cost of living over the next few years. For study in Oxford beyond the 2025-26 academic year, it is suggested that you budget for potential increases in living expenses of around 4% each year – although this rate may vary depending on the national economic situation. For further information, please consult our more detailed information about living costs, which includes a breakdown of likely living costs in Oxford for items such as food, accommodation and study costs.
College preference
Students enrolled on this course will belong to both a department/faculty and a college. Please note that ‘college’ and ‘colleges’ refers to all 43 of the University’s colleges, including those designated as societies and permanent private halls (PPHs).
If you apply for a place on this course you will have the option to express a preference for one of the colleges listed below, or you can ask us to find a college for you. Before deciding, we suggest that you read our brief introduction to the college system at Oxford and our advice about expressing a college preference.
If you are a current Oxford student and you would like to remain at your current Oxford college, you should check whether it is listed below. If it is, you should indicate this preference when you apply. If not, you should contact your college office to ask whether they would be willing to make an exception. Further information about staying at your current college can be found in our Application Guide.
The following colleges accept students on this course:
Before you apply
Our guide to getting started provides general advice on how to prepare for and start your application. You can use our interactive tool to help you evaluate whether your application is likely to be competitive.
Application fee - waived for all applications to this course
The application fee of £20, which is usually payable per course application, will be waived for all applications to this course. When you submit your application you will not be shown the screen that collects payment details and you will not need to enter a waiver code.
Do I need to contact anyone before I apply?
We recommend contacting the project supervisor, Professor Michail Stamatakis, ahead of submitting your application.
You can also contact the Admissions Administrator using the contact details provided on this page if you have additional queries.
Improving access to graduate study
This course is taking part in initiatives to improve the selection procedure for graduate applications, to ensure that all candidates are evaluated fairly.
Socio-economic data (where it has been provided in the application form) will be used as part of an initiative to contextualise applications at the different stages of the selection process.
Completing your application
You should refer to the information below when completing the application form, paying attention to the specific requirements for the supporting documents.
For this course, the application form will include questions that collect information that would usually be included in a CV/résumé. You should not upload a separate document. If a separate CV/résumé is uploaded, it will be removed from your application.
If any document does not meet the specification, including the stipulated word count, your application may be considered incomplete and not assessed by the academic department. Expand each section to show further details.
Proposed field and title of research project
Please leave 'Field and title of research project' blank on the 'Course' tab of the application form.
Proposed supervisor
It is not necessary for you to identify a potential supervisor in your application.
Referees:
Three overall, of which at least one must be academic
Whilst you must register three referees, the department may start the assessment of your application if two of the three references are submitted by the course deadline and your application is otherwise complete. Please note that you may still be required to ensure your third referee supplies a reference for consideration.
Professional references are welcomed, but these must be obtained from your line manager (or equivalent). At least one academic reference must be provided.
Your references will support your intellectual ability, academic achievement and potential, motivation, creativity, and ability to work singly and in a group.
Official transcript(s)
Your transcripts should give detailed information of the individual grades received in your university-level qualifications to date. You should only upload official documents issued by your institution and any transcript not in English should be accompanied by a certified translation.
More information about the transcript requirement is available in the Application Guide.
Research proposal:
A minimum of 1,000 words, up to a maximum of 1,500 words
You should submit an outline of your proposed research, written in English. The overall word count should not include any bibliography.
If possible, please ensure that the word count is clearly displayed on the document.
You should explain why you are keen to work on this specific IDLA project and your reasons for applying.
Inevitably your ideas will change as you develop your project. You should nevertheless make the best effort you can to describe the extent and ambition of your proposed research using sources and methods from the current literature. Your proposal should focus on your research ambitions in engineering, rather than on personal achievements, interests and aspirations.
This will be assessed for:
- your past commitment to sustained and intense study and your reasons for wishing to undertake research
- evidence of interest in, experience of, and understanding of the proposed area of study
- the originality of the proposed research
- the feasibility of successfully completing the project in the time available
- your ability to present a reasoned and coherent case in English.
Start or continue your application
You can start or return to an application using the relevant link below. As you complete the form, please refer to the requirements above and consult our Application Guide for advice.
Apply - Full time Continue application
After you've submitted your application
Your application (including the supporting documents outlined above) will be assessed against the entry requirements detailed on this course page. Whether or not you have secured funding will not be taken into consideration when your application is assessed. You can find out more about our shortlisting and selection process in our detailed guide to what happens next.
Find out how to manage your application after submission, using our Applicant Self-Service tool.