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PhD Studentship: Nanocatalysts for the CO2 reduc ... (No replies)

4 years ago
ditommas 4 years ago

Queen Mary University of London (QMUL) is one the UK's leading research-focused higher education institutions, where multidisciplinary research is carried out at the highest level. It is a member of the prestigious Russell group of top UK universities, ranked 11th in Europe in the latest CWTS Leiden Ranking.

QMUL and China Scholarship Council (CSC) have created a scholarship programme 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.

There is potential PhD project under the joint supervision of Dr Devis Di Tommaso ( and Dr Rachel Crespo-Otero ( for the computational design of metallic nanoparticles for the catalytic transformation of CO2.

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 the 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 dependency on conventional fossil resources. Carbon dioxide is a chemically very stable compound. CO2 is a notoriously inert molecule and catalysts are needed to activate and convert it into higher value products such as formic acid (HCOOH), methane (CH4), methanol (CH3OH), ethanol (C2H6O), and other higher hydrocarbons.

The aim of this PhD project is the development of atomistic simulation methods (mostly quantum mechanical ones but also Monte Carlo and molecular dynamics) for the design of nanocatalysts based on cheap and Earth-abundant elements that could efficiently and selectively transform CO2 into value-added chemicals.

The student on this project will be trained in molecular modelling, including quantum chemistry, forcefield, and molecular dynamics techniques. This computational project will also benefit from the strong links with the Materials Research Institute at QMUL ( and the London’s Thomas Young Centre for the Theory and Simulation of Materials (

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

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Ab initio (from electronic structure) calculation of complex processes in materials