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Discovery of new inorganic materials for net zero applications

Reference number CCPR132

Funding
Funded
Study mode
Full-time
Apply by
Start date
Year round
Subject area
Chemistry

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Overview

This project focuses on the experimental synthesis of novel inorganic materials with unique structures to advance technologies like batteries and clean energy. Target materials are selected using computational screening and artificial intelligence, but the core of the project is hands-on laboratory work—developing synthesis protocols, growing crystals, and performing detailed structural and functional analysis.

About this opportunity

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 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.

Further reading

[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.

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Who is this for?

Candidates will have, or be due to obtain, a Master’s Degree or equivalent related to Physical Science. Exceptional candidates with a First Class Bachelor’s Degree in an appropriate field will also be considered.

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How to apply

  1. 1. Contact supervisors

  2. 2. Prepare your application documents

    You may need the following documents to complete your online application:

    • A research proposal (this should cover the research you’d like to undertake)
    • University transcripts and degree certificates to date
    • Passport details (international applicants only)
    • English language certificates (international applicants only)
    • A personal statement
    • A curriculum vitae (CV)
    • Contact details for two proposed supervisors
    • Names and contact details of two referees.
  3. 3. Apply

    Finally, register and apply online. You'll receive an email acknowledgment once you've submitted your application. We'll be in touch with further details about what happens next.

    Please ensure you include the project title and reference number CCPR132 when applying. This position will remain open until a suitable candidate has been found.

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Funding your PhD

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.

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Contact us

Have a question about this research opportunity or studying a PhD with us? Please get in touch with us, using the contact details below, and we’ll be happy to assist you.

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