PhD Studentship:

Designing Catalysts for CO₂ Utilisation from First-principles

There is a potential PhD in Materials & Molecular Modelling under the joint supervision of Dr Devis Di Tommaso (webspace.qmul.ac.uk/dditommaso) and Dr Rachel Crespo-Otero (crespootero.wordpress.com) at Queen Mary University of London (QMUL).

QMUL and China Scholarship Council (CSC) have created a scholarship program to enable talented Chinese students to undertake a PhD at QMUL. The scholarships build on QMUL's existing relationship with China. QMUL has extensive research links with Chinese research institutions and Universities. The CSC Scholarships at QMUL are supported jointly by both QMUL and the CSC is open to all subject areas. QMUL has the highest number if CSC scholars of all UK universities.

About the project

The rising level of carbon dioxide (CO₂) in Earth’s atmosphere caused by the excessive emission from fossil fuel is the main cause of global warming. With CO₂ emissions coming from countries such as China (>10 GT of CO₂ emitted in 2015), the development of efficient technologies for the capture and utilization of atmospheric CO₂ represent a huge challenge, but also an opportunity, for their economy.

One of the most attractive strategies to reduce fossil fuel consumption and climate-changing emissions would be to convert CO₂ into low carbon fuels. Such a strategy can reduce the accumulation of CO₂ in the atmosphere, produce useful chemicals, thus relieving our dependence on conventional fossil resources. CO₂ is a chemically very stable compound. A considerable challenge to activate CO₂ conversion critically depends on the development of catalysts capable of promoting the breakage of the C=O bond and the formation of C-H and C-C bonds.

The aim of this PhD project is the development of atomistic simulation methods (quantum mechanical and statistical mechanics) for the design of sustainable catalysts, based on Earth-abundant elements, that could efficiently and selectively transform CO₂ into value-added chemicals such as carbon monoxide, formic acid, methane, ethanol and others

The student on this project will be trained in molecular modelling, including density functional theory, forcefield, and molecular dynamics techniques. Transferable skills such as the design of modular computer codes will also be developed. The successful applicant will work within the School of Biological and Chemical Sciences at QMUL (http://www.sbcs.qmul.ac.uk) under the supervision of Dr Di Tommaso and Dr Crespo-Otero, and he/she will also collaborate closely with experimental project partners at Tohoku University (Japan). This computational project will also benefit from the strong links with the Materials Research Institute at QMUL (http://www.materials.qmul.ac.uk) and the London’s Thomas Young Centre for the Theory and Simulation of Materials (http://www.thomasyoungcentre.org).

Candidate requirements

Applications are invited from outstanding candidates of Chinese nationality holding or expecting to gain a degree in Chemistry, Physics or Materials Science, and an interest in computational research. An enquiring and rigorous approach to research, as well as good team-working and communication skills (both presentation and written English), is essential. Good mathematical knowledge is essential and experience in computational research is desirable but not essential.

Contact Dr Di Tommaso by email ([email protected]) and Dr Crespo-Otero ([email protected]) by email, along with a full CV and the contact details of at least two referees.