School of Biological and Chemical Sciences

First-principles design of catalysts for the activation and transformation of carbon dioxide and methane to added-value chemicals

Research environment

The School of Biological and Chemical Sciences at Queen Mary is one of the UK’s elite research centres, according to the 2014 Research Excellence Framework (REF). We offer a multi-disciplinary research environment and have approximately 160 PhD students working on projects in the biological, chemical and psychological sciences. Our students have access to a variety of research facilities supported by experienced staff, as well as a range of student support services.

The Computational Chemistry labs led by Di Tommaso ( and Crespo-Otero ( are two active research group based in the School of Biological and Chemical Sciences at Queen Mary University of London. Our groups are members of the interdisciplinary Materials Research Institute that brings together a wide range of expertise from Queen Mary based academics with interest in materials research We are also active members of London’s Thomas Young Centre for the Theory and Simulation of Materials. Our main research focus is centred around the application and development of computational chemistry methods to solve challenging problems from biology and materials science.

Training and development

Our PhD students become part of Queen Mary’s Doctoral College which provides training and development opportunities, advice on funding, and financial support for research. Our students also have access to a Researcher Development Programme designed to help recognise and develop key skills and attributes needed to effectively manage research, and to prepare and plan for the next stages of their career.

Work will be carried out in the Theoretical and Computational Chemistry Lab housed in the state-of-the-art Joseph Priestley building, where the student will be equipped with a high-performance workstation and given access to institutional and national supercomputing facilities. The Queen Mary computational chemistry community is also part of the Thomas Young Centre (, which brings together around 100 research groups from four London Colleges (Queen Mary, Imperial College, King’s College and University College). The TYC represents arguably the highest concentration of computational materials scientists anywhere in Europe, and provides exceptional opportunities for collaboration, networking and training.

Project details

The development of catalysts to convert carbon dioxide (CO2) into value-added chemicals has the potential to not only mitigate the high atmospheric CO2 concentration but also produce renewable fuels to relieve the shortage of energy. The task is challenging due to the inherent inertness of the CO2 molecule. The aim of this PhD project is the discovery of novel metal carbonaceous materials for the electrocatalytic reduction of CO2. The successful applicant will develop and apply computational chemistry approaches, based on quantum mechanical and molecular dynamics methods, to quantify the role of the metal centre, functional groups & nanoconfinement, on the catalytic conversion of CO2 into a targeted hydrocarbon molecule. The student will work within the School of Biological and Chemical Sciences at Queen Mary under the direct supervision of Dr Devis Di Tommaso and Dr Rachel Crespo-Otero but will also collaborate closely with experimental project partners at the Institute of Multidisciplinary Research for Advanced Materials, Tohoku University (Japan).


This studentship is open to UK applicants. EU and applicants of other nationalities may apply provided they meet the criteria for established UK residency described in the UKRI Training Grant Terms and Conditions Guidance (p.18).

The studentship is funded by EPSRC. It will cover tuition fees, and provide an annual tax-free maintenance allowance for 3.5 years at the Research Council rate (£17,009 in 2019/20).

Eligibility and applying

Applications are invited from outstanding candidates with or expecting to receive a first or upper-second class honours degree and a masters degree in an area relevant to the project: Computational Chemistry, Physical Chemistry, Physics or Materials Science. A masters degree is desirable. The successful applicant will demonstrate strong interest and self-motivation in chemical modelling and the ability to think analytically and creatively. An inquiring and rigorous approach to research, as well as good team-working and communication skills (both presentation and written English), is essential. Good mathematical knowledge and experience in computational research is essential.

Applicants from outside of the UK are required to provide evidence of their English language ability. Please see our English language requirements page for details.
Potential candidates may contact Dr Devis Di Tommaso with informal enquiries about the project ( Formal applications must be submitted through our online form by the stated deadline.

The School of Biological and Chemical Sciences is committed to promoting diversity in science; we have been awarded an Athena Swan Bronze Award. We positively welcome applications from underrepresented groups.


  • Water oxidation catalysed by quantum-sized BiVO4, L. del Olmo, M. Dommett, I. H. Oevreeide, A. Walsh, D. Di Tommaso, R. Crespo-Otero, J. Mater. Chem. A, 2018, 6, 24965.
  • Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals. Rivera, M.; Dommett, M.; and Crespo-Otero, R.*, J. Chem. Theory Comp., 2019, 15, 2504.
  • Force-driven reversible liquid-gas phase transition mediated by elastic nanosponges. K. Nomura, H. Nishihara, M. Yamamoto, A. Gabe, M. Ito, M. Uchimura, Y. Nishina, H. Tanaka, M. T. Miyahara, T. Kyotani Nat. Commun., 10, 2559, 2019.