Discovery of new inorganic materials for net zero applications

About the Project

The experimental discovery of new inorganic materials shows us how crystal structure and chemical composition control physical and chemical properties. It is therefore critical for our ability to design functional materials with the properties we will need for the next zero transition. Examples include ion motion and redox chemistry in batteries for transport and grid storage, solar absorbers for photovoltaic technologies, rare-earth-free magnets for wind power, catalysts for biomass conversion or water splitting for hydrogen generation, components in low-energy information technology and myriad other unmet needs.

This PhD project will tackle the synthesis in the laboratory of inorganic materials with unique structures that will expand our understanding of how atoms can be arranged in solids. The selection of experimental targets will be informed by artificial intelligence and computational assessment of candidates, working with a multidisciplinary team of researchers to maximise the rate of materials discovery. The resulting materials will be experimentally studied to assess their suitability in a range of applications, including targeting Li and Mg transport for advanced solid state battery materials. The student will thus both develop a strong materials synthesis, structural characterisation and measurement skillset, and the ability to work with colleagues across disciplines in a research team using state-of-the-art materials design methodology. The success of this approach is demonstrated in a range of papers (Science, 2024, 383, 739-745; J. Am. Chem. Soc., 2022, 144, 22178-22192; Science, 2021, 373, 1017-1022).

The project is based in the Materials Innovation Factory (https://www.liverpool.ac.uk/materials-innovation-factory/) at the University of Liverpool, a state-of-the-art facility for the digital and automated design and discovery of materials. The project will make use of tools developed in the multi-disciplinary EPSRC Programme Grant: “Digital Navigation of Chemical Space for Function” and the Leverhulme Research Centre for Functional Materials Design, that seek to develop a new approach to materials design and discovery, exploiting machine learning and symbolic artificial intelligence, demonstrated by the realisation of new functional inorganic materials. Examples include the first tools to guarantee the correct prediction of a crystal structure (Nature 68, 619, 2023), and to learn the entirety of known crystalline inorganic materials and guide discovery (Nature Communications 12, 5561, 2021). You will also make use of the first tools that use explainable symbolic AI to explore chemical space (Clymo, J., et al. Angew. Chem. Int. Ed., 2024) You will thus gain understanding of how the artificial intelligence and computational methods developed in the team accelerate materials discovery, and be able to contribute to the development of these models, which are designed to incorporate human expertise.

As well as obtaining knowledge and experience in materials synthesis, crystallography and measurement techniques, the student will develop skills in teamwork and scientific communication, as computational and experimental researchers within the team work closely together. There are extensive opportunities to use synchrotron X-ray and neutron scattering facilities.

Applications are welcomed from students with a 2:1 or higher master’s degree or equivalent in Chemistry, Physics, or Materials Science, particularly those with some of the skills directly relevant to the project outlined above. Experience in structural characterisation of inorganic materials or electron microscopy is an advantage.

This position will remain open until a suitable candidate has been found.

*The studentship is open to Home, EU and international students, however, please be aware there is a limit on the number of international students we can appoint per year. Further the studentship does not cover international fees.*

Please ensure you include the project title and reference number CCPR132 when applying.

Funding Notes

The UKRI funded Studentship will cover full tuition fees of £5,006 pa. and pay a maintenance grant for 3.5 years, starting at the UKRI minimum of £20,780 pa. for academic year 2025-2026

The Studentship also comes with a Research Training Support Grant to fund consumables, conference attendance, etc.

UKRI Studentships are available to any prospective student wishing to apply including both home and international students. While UKRI funding will not cover international fees, a limited number of scholarships to meet the fee difference will be available to support outstanding international students.

References

[1] G. Han et al., Superionic lithium transport via multiple coordination environments defined by two-anion packing, Science, 383, 739-745 (2024).[2] Morscher, A. et al. Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li6+xP1–xSixO5Cl, J. Am. Chem. Soc., 144, 22178-22192, (2022).[3] Q. D. Gibson et al. Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch, Science, 373, 1017-1022, (2021).[4] V. V. Gusev et al., Optimality guarantees for crystal structure prediction, Nature 619, 68-72, (2023).[5] A. Vasylenko et al., Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry, Nature Commun. 12, 5561, (2021).[6] Clymo, J., et al. Exploration of Chemical Space through Automated Reasoning, Angew. Chem. Int. Ed. (2024), DOI: 10.1002/anie.202417657.

Project supervisors

Prof M Rosseinsky

Prof M Rosseinsky's profile is coming soon

Dr Luke Daniels

Career overview

Luke was awarded a PhD in Chemistry from the University of Warwick in 2015, where he worked under the supervision of Prof. Richard Walton and Dr Alex Hannon at the ISIS Neutron and Muon Source. His doctoral studies focussed on the solution synthesis of new mixed metal oxides, making use of diffraction and total scattering methods to correlate structural disorder to their magnetic properties. Luke joined the Rosseinsky Group as a post-doctoral research associate at the University of Liverpool in 2016 following the completion of his PhD studies. His current focus is on the design and study of novel thermoelectric materials specialising in the processing and transport measurement of complex ceramics. Luke's research interests involve understanding structure-property relationships in advanced functional materials utilising a range of characterisation techniques.

Research interests

Understanding structure-property relationships in advanced functional materials utilising a range of characterisation techniques.

Thermoelectric Materials
Mixed Metal Oxides
Structural Disorder
Magnetic Properties
Characterisation Techniques