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School of Physical and Chemical Sciences
  1. School of Physical and Chemical Sciences
  2. PhD/Research
  3. China Scholarship Council Project
  4. Integrating AI and DFT for Rational Design of Catalysts in CO2 and CO Electrochemical Conversion

Integrating AI and DFT for Rational Design of Catalysts in CO2 and CO Electrochemical Conversion

Research Group: Chemistry
Number of Students: 1
Length of Study in Years: 4 Years
Full-time Project: yes

Funding

Funding is provided via the China Scholarship Council.  

  • Available to Chinese applicants only.
  • Applicant required to start in September 2026.
  • The studentship arrangement will cover overseas tuition fees for the duration of the studentship.

Project Description

Dr Devis Di Tommaso’s research group (see Google Scholar) is a welcoming, international, and highly productive team focused on computational investigations of catalytic systems for converting small molecules, such as CO2, CH4, and N2, into valuable products. Our current projects combine quantum chemistry and machine learning approaches, and we maintain active collaborations with leading computational and experimental researchers at Queen Mary University of London and other top institutions worldwide (e.g., UCL, Seoul National University, Utrecht University, Tohoku University, University of Bologna, Huazhong University of Science and Technology, University of Bremen, Hebei University of Technology).

To build on this, this PhD project aims to design new amorphous multimetallic catalysts that satisfy key requirements of thermodynamic and electrochemical stability while achieving high selectivity in CO2 and CO reduction reactions. Our approach combines advanced computational techniques, including density functional theory (DFT) and machine learning, to screen candidate catalysts and elucidate the elementary steps involved in the electrocatalytic conversion of CO2 and CO into value-added chemicals, specifically targeting multicarbon products such as ethylene and ethanol.

Although primarily computational, the project may also offer opportunities to synthesize the most promising materials predicted by simulations and experimentally validate their electrochemical performance.

Application Method:

To apply for this studentship and for entry on to the Chemistry programme (Full Time) please follow the instructions detailed on the following webpage:

https://www.qmul.ac.uk/spcs/phdresearch/application-process/#apply

Deadline for application - 28th of January 2026

Supervisor Contact Details:

For informal enquiries about this position, please contact Dr Di Tommaso

Email: d.ditommaso@qmul.ac.uk

Requirements

 

  • The minimum requirement for this studentship opportunity is a good Honours degree (minimum 2(i) honours or equivalent) and MSc/MRes in a relevant discipline (minimum 2(i) honours or equivalent).
  • You will require a valid English certificate equivalent to IELTS 6.5+ overall with a minimum score of 6.0 in all other categories.  The English certificate will be required at the point of CSC application.

SPCS Academics: Dr Devis Di Tommaso

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