AI-Driven Catalyst Discovery for Engineered Greenhouse Gas Removal in Net-Zero Chemical Processes

The EPSRC and BBSRC Centre for Doctoral Training in Negative Emission Technologies for Net Zero (CDT in Net2Zero) is an equal partnership between Aston University (lead), University of Nottingham, Queen’s University Belfast, and University of Warwick. Through cutting-edge research and interdisciplinary collaboration, this CDT aims to tackle global challenges related to climate change and sustainability. 

Our four-year doctoral programme is training the next generation of research leaders tasked to remove greenhouse gases from the environment.  The CDT in Net2Zero focuses on the use of biomass to replace fossil fuels and removal (or capture) of CO2 from the atmosphere, with the potential to create new sources of fuels and chemicals. The centre’s expertise covers Direct Air Capture and CO2 Storage (DACCS), CO2 utilisation, biochar synthesis and utilisation, biomass transition to materials and chemicals, and biomass to energy with carbon capture and storage (BECCS) etc.

Through our research training programme, you will be able to: 

• Develop a network with doctoral researchers, academia, government and industry.
• Access to cutting-edge facilities and opportunities for international collaboration, preparing you for a successful career in academia, industry, or policymaking.
• Carry out a training programme covering practical engineering, communication, entrepreneurship, and business skills to prepare students for diverse sectors.
• The CDT facilitates direct contact between students, industrial partners, policy makers, and third sector organisations to support future careers. You will have the opportunity of a three month placement with industry, research collaborators or policymakers.

Overview and Background 
The transition to net-zero emissions necessitates innovative approaches to reduce greenhouse gases (GHGs), particularly within the chemical industry. Catalysts are pivotal in enhancing reaction efficiencies and enabling sustainable chemical transformations. Traditional catalyst discovery methods are often time-consuming and resource-intensive. Integrating artificial intelligence (AI) and machine learning (ML) offers a promising avenue to accelerate catalyst development, optimizing processes such as CO₂ utilization and biomass conversion. This research proposal aims to contribute to these objectives by leveraging AI for catalyst discovery and optimization.

Aims and Objectives

• Development of AI/ML models to predict catalyst performance metrics, including activity, selectivity, and stability, for reactions pertinent to GHG removal.
• Integration of experimental and simulation data to enhance model accuracy and reliability.
• Identification and optimization of catalyst candidates for key reactions, such as CO₂ hydrogenation and biomass-derived feedstock conversions.
• Validation of AI-predicted catalysts through computational methods (e.g., density functional theory) and experimental collaborations.

Methodology

• Data Collection and Curation: Assemble a comprehensive database of catalytic reactions from literature, public datasets, and experimental partners within the Net²Zero consortium.
• Feature Engineering: Develop descriptors capturing physicochemical properties of catalysts and reactants.
• Model Development: Employ supervised ML algorithms (e.g., neural networks, random forests) to predict catalyst performance.
• Active Learning: Implement iterative learning strategies to identify the most informative experiments, optimizing resource allocation.
• Validation: Conduct computational validations using density functional theory and collaborate with experimental teams for empirical testing.

Expected Outcomes

• An AI-driven framework for rapid catalyst screening and optimization tailored to net-zero chemical processes.
• Identification of novel catalyst candidates with enhanced performance for GHG removal reactions.
• Contributions to open-source tools and datasets facilitating broader adoption of AI in catalyst development.

Supervisors: Prof. Sai Gu, Prof. Evgeny Rebrov

Contact information

For any enquiries about this project, please contact the Net2Zero CDT team

PhD programmes are for those who are seeking to develop greater in-depth knowledge in a specific area. Completing this level of study is about making an original contribution to knowledge, making new discoveries and developing lifelong skills. 

Essential: 

• An engineering, physics or chemistry degree
• Strong Maths skills
• Skills in programming

The successful applicant should have been awarded, or expect to achieve, a Master's degree in a relevant subject with a 60% or higher weighted average and/or a First or Upper Second Class Honours degree (or an equivalent qualification from an overseas institution) in a relevant subject. 

Equality, Diversity, and Inclusion is at the heart of the Net2Zero CDT, and we know diversity fosters creativity and innovation. We are committed to equality of opportunity, to being fair and inclusive, and to being a place where all belong.

We therefore particularly encourage applications from candidates who are likely to be underrepresented in a higher education setting.  These include people from Black, Asian and minority ethnic backgrounds, disabled people, LGBTQI+ people, and women.
 

• Four-year studentships with a tax-free stipend at UKRI rate (£21,805 per year for 2026/27)
• Paid tuition fees
• A generous research training support grant.

This opportunity is only available to applicants who qualify for home fee status. You can find the rules for home fee eligibility.

Applications for this project from international candidates will not be considered.

Submitting an Expression of Interest

When submitting the Expression of Interest, we will need some information from you. We will be asking about:

1. Your personal details for processing the application.
2. A copy of your passport and, where relevant, include evidence of settled or pre-settled status.
3. Your personal characteristics, for monitoring purposes only.
4. Your Academic background.  We will require English language copies (or screen captures) of the transcripts and certificates for all your higher education degrees, including any Bachelor's degrees.
5. If English is not your first language, you will be required to present evidence that you meet the English Language requirements. You can submit the evidence at a later stage.
6. Your research background and experience.
7. Expressions of interest will be assessed against the following criteria:
   1. Candidate’s motivation and experience: The extent to which the candidate’s expertise, experience, and ambitions align with the goals of the Net²Zero CDT programme.
   2. If you are shortlisted, you will have the opportunity to meet the potential supervisors.

If after formal interviews, you are offered a place in the training programme, you will be required to submit a formal application within the Home Institution (Aston University, University of Nottingham, University of Warwick or The Queen’s University of Belfast)

Apply for this position.

Studying a PhD is great route into academia and industries that are centred on research and innovation. Areas with a demand for very high level and specialised research skills often demand PhDs.

In addition to this specialist knowledge, PhD education will help you to develop a set of valuable transferrable skills. The very nature of studying an intensive research degree will enable you to become a team player, develop problem-solving skills, analytical thinking, and advanced presentation and communication skills.