PhD Studentship in quantum simulations for the catalysts of the future

University of Southampton

Closing date: 31 August 2020

Catalysis in a multibillion dollar industry, at the core of many modern environmentally friendly technologies such as fuel cells, car catalysts and production of commodity chemicals under environmentally benign conditions. A major research challenge is to maximise the performance and lifetime of catalysts, while reducing their cost as typically catalysts are nanoparticles from precious metals. Computational simulations have a lot to offer in this area, especially through quantum mechanical calculations of the electronic structure. Methods such as Density Functional Theory (DFT) can be used to simulate the actual chemical reactions. With recent advances in computational quantum theory as in the ONETEP program for large-scale DFT calculations, large numbers of atoms are now possible to simulate so we can study chemical reactions on realistic the nanoparticle size regimes and conditions to guide and interpret experimental work. However to make meaningful predictions for the entire catalytic process it is important to understand the entire reaction cycle. Therefore, the challenge that will be tackled in this PhD will be to simulate entire catalytic cycles, in realistic nanoparticle catalyst models, in the presence of the surrounding environment. This will be made possible also by recent developments such as efficient methods for finding transition states and reaction paths, more accurate DFT exchange-correlation functionals, and new methods for including the effects of the solvent. This project will provide fundamental insights, of unprecedented realism, into catalytic processes with industrial relevance. 

This 4-year fully funded PhD project will be based at the School of Chemistry, University of Southampton, and will be in collaboration with Johnson Matthey who are supporting and co-supervising this project. Applicants should have a top-level degree in Chemistry, Physics, Materials or related subject and a keen interest in computational chemistry theory and applications.

This project is open to applicants from EU countries.

If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email:

More information on how to apply online can be found here:


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