Two-dimensional metal-organic frameworks (2D MOFs) derived from transition metals and redox-active organic ligands behave as semiconductors, resulting in potential applications as chemiresistive sensors and electrocatalysts for fuel cells. This project will investigate the synthesis, structure and properties of new types of 2D MOFs using a combination of computer-aided molecular design, ligand synthesis, coordination chemistry and atomic-resolution scanning tunnelling microscopy (STM) and X-ray photoelectron spectroscopy (XPS).

Key publications:
Ordering, flexibility and frustration in arrays of porphyrin nanorings (Nature Comms 2019, 10, 2932)
Conductive two-dimensional metal–organic frameworks as multifunctional materials (Chem. Commun. 2018, 54, 7873)

Useful links:
Anderson group: http://hla.chem.ox.ac.uk
Castell group: https://users.ox.ac.uk/~mrc/

For further details please contact Harry Anderson (harry.anderson@chem.ox.ac.uk) and/or Martin Castell (martin.castell@materials.ox.ac.uk)

Conventional silicon solar cells face efficiency limitations due to high doping in contacts and carrier separation layers. Passivating carrier-selective contacts using nanolayer inorganic thin films offer a promising solution to overcome such limitations. This project aims to develop and integrate metal oxide thin films into tandem solar cell architectures, enhancing performance and cost-effectiveness while contributing to advancing future photovoltaics technology and the green energy transition.


Useful links:
Bonilla group: https://interface.materials.ox.ac.uk/
Snaith group: https://www.physics.ox.ac.uk/research/group/photovoltaic-and-optoelectronic-device-group

For further details please contact Sebastian Bonilla (sebastian.bonilla@materials.ox.ac.uk)

This project offers a special opportunity to join groups in two different Oxford departments (Chemistry and Physics) with common interests in functional materials and with complementary skills. New magnetic materials will be discovered, measured and controlled chemically with the aim of realising new crystal structures and controlling the magnetic interactions to introduce phenomena such as magnetic frustration and ferromagnetism.

Key publications:
Structures and Magnetic Ordering in Layered Cr Oxide Arsenides Sr₂CrO₂Cr₂OAs₂ and Sr₂CrO₃CrAs (Inorg. Chem. 2022, 61, 12373)
Magnetic Ordering in the Layered Cr(II) Oxide Arsenides Sr₂CrO₂Cr₂As₂ and Ba₂CrO₂Cr₂As₂ (Inorg. Chem. 2020, 59, 15898)
Single phase charge ordered stoichiometric CaFe₃O₅ with commensurate and incommensurate trimeron ordering (Nature Comms 2019, 10, 5475)

For further details please contact Simon Clarke (simon.clarke@chem.ox.ac.uk)

Compared to molecular chemistry, the mechanisms of solid-state reactions are incompletely understood. In this project, we will combine machine-learning methods for atomic-scale simulations with experimental characterisation. The long-term aim is to build a complete microscopic picture of how complex functional materials are made and how their synthesis could be optimised.

Key publications:
Simulations in the era of exascale computing (Nat. Rev. Mater. 2023, 8, 309)
Extreme Sensitivity of a Topochemical Reaction to Cation Substitution: SrVO₂H versus SrV_1-xTi_xO_1.5H_1.5 (Inorg. Chem. 2018, 57, 2890)

For further details please contact Volker Deringer (volker.deringer@chem.ox.ac.uk)

Amorphous materials find increasing use in catalysis, but their complex surface structures and their reactivity are far from fully understood. In this project, we will develop new machine-learning-driven approaches to predicting, and ultimately controlling, the structure of amorphous photocatalyst surfaces. We aim to understand the links between surface structure, composition, and product selectivity in the CO₂ reduction reaction, connecting simulations with state-of-the-art experimental characterisation.

Key publications:
2022 roadmap on low temperature electrochemical CO₂ reduction (J. Phys. Energy 2022, 4, 042003)
Device-scale atomistic modelling of phase-change memory materials (Nat. Electron. 2023, 6, 746)

For further details please contact Volker Deringer (volker.deringer@chem.ox.ac.uk)

Prussian blue analogues (PBAs) are a diverse family of inorganic materials that show great promise as electrode materials in Na- and K-ion batteries — they have fast charge rates, high cyclability and can be made straightforwardly from inexpensive earth-abundant starting materials. We have recently uncovered a range of structural distortion mechanisms in K-ion PBAs that are of key importance to electrochemical performance, but the relevance of these to Na-ion PBAs is not yet known. This project will focus on combining detailed structural and electrochemical studies to a range of Na-ion PBAs to determine the nature and importance of distortion mechanisms in this family and with a view to developing new materials with improved electrochemical properties.

Key publications:
Predicting Distortion Magnitudes in Prussian Blue Analogues (J. Am. Chem. Soc. 2023, 145, 24471)
K-Ion Slides in Prussian Blue Analogues (J. Am. Chem. Soc. 2023, 145, 24249)

Useful links:
Goodwin group: https://goodwingroupox.uk
Pasta group: https://www.pastagroup.org

For further details please contact Andrew Goodwin (andrew.goodwin@chem.ox.ac.uk)

This project sits in the area of materials design for ultralightweight sustainable fibre materials. The project aims to develop new recipes for generating next generation ceramic fibres and novel means of testing the performance of individual fibres rather than bulk testing of fibre ensembles which is currently used. This research will create in-depth knowledge necessary to achieve sustainable ceramic fibre production at scales relevant for end-user applications.

Useful links:
Grobert group: http://www-grobert.materials.ox.ac.uk
Armstrong group: https://www.materials.ox.ac.uk/peoplepages/armstrong.html

For further details please contact Nicole Grobert (nicole.grobert@materials.ox.ac.uk)

Functional fibre materials are envisaged to be ideal building blocks for next generation devices due to their mechanical, chemical, and electronic properties. This project will embark on the development of ceramic fibres for mobile sensors/energy harvesting devices. It will involve the design and manufacturing of fibre materials as well as the high-end spectroscopy and microscopy to establish their structure-property relationships.

Useful links:
Grobert group: http://www-grobert.materials.ox.ac.uk
Herz group: https://www.physics.ox.ac.uk/our-people/herz

For further details please contact Nicole Grobert (nicole.grobert@materials.ox.ac.uk) and/or Laura Herz (laura.herz@physics.ox.ac.uk)

Disordered rocksalt (DRS) cathodes are an exciting new class of cathode material which could replace conventional NMC cathodes in lithium ion batteries due to their high energy density and reduced dependence on critical minerals. However, there has been no research into their basic mechanical properties, nor how it is related to processing routes. This project will undertake research that is vital to understanding degradation and failure mechanisms in DRS materials if they are to find widespread commercial deployment.

Key publications:
Lithium manganese oxyfluoride as a new cathode material exhibiting oxygen redox (Energy Environ. Sci. 2018, 11, 926)
Redox Chemistry and the Role of Trapped Molecular O₂ in Li-Rich Disordered Rocksalt Oxyfluoride Cathodes (J. Am. Chem. Soc. 2020, 142, 21799)
Dendrite initiation and propagation in lithium metal solid-state batteries (Nature 2023, 618, 287)

For further details please contact Robert House (robert.house@materials.ox.ac.uk) and/or David Armstrong (david.armstrong@materials.ox.ac.uk)

Next-generation batteries which charge faster and last longer are critical to moving our society towards a zero-carbon energy economy. The cathode material is a critical component limiting the battery performance, and significant gains must be made by mastering particle microstructure during manufacture. Using advanced electron microscopy to study the grain and phase boundary networks, we will explore the relationship between synthesis conditions, cathode particle microstructure and battery cell performance. This will inform the microstructure design of next-generation cathodes with better fast-charge performance and reduced particle cracking.

Useful links:
House group: https://www.materials.ox.ac.uk/peoplepages/house.html
Marquardt group: https://www.materials.ox.ac.uk/peoplepages/marquardt.html

For further details please contact Robert House (robert.house@materials.ox.ac.uk) and/or Katharina Marquardt (katharina.marquardt@materials.ox.ac.uk)

Halide perovskites are highly versatile materials that efficiently emit light. This project develops these materials for advanced light emission applications, particularly linearly and circularly polarized emission, which is necessary for a wide range of information and communication technology applications.

Key publications:
Strongly-confined colloidal lead-halide perovskite quantum dots: from synthesis to applications (Chem. Soc. Rev. 2024, 53, 8095)
Direct linearly polarized electroluminescence from perovskite nanoplatelet superlattices (Nat. Photon. 2024, 18, 586)

Useful links:
Hoye group: https://hoyegroup.web.ox.ac.uk/
Fuchter group: https://www.chem.ox.ac.uk/people/matthew-fuchter

For further details please contact Robert Hoye (robert.hoye@chem.ox.ac.uk) and/or Matthew Fuchter (matthew.fuchter@chem.ox.ac.uk)

The Internet of Things (IoT) is a central pillar of the fourth industrial revolution, but relying on batteries as the energy supply for the hundreds of billions of smart devices presents a critical sustainability challenge. This project will develop kesterite indoor photovoltaics to more sustainably power IoT devices, particularly focusing on using hard X-ray photoelectron spectroscopy to rationalise the chemistry, electronic structure, and band alignment of the buried kesterite/buffer layer interface, which critically influences device performance.

Key publications:
Lead-Free Perovskite-Inspired Absorbers for Indoor Photovoltaics (Adv. Energy. Mater. 2021, 11, 2002761)
Additive engineering for Sb₂S₃ indoor photovoltaics with efficiency exceeding 17% (arXiv:2406.06807)
Emerging Indoor Photovoltaic Technologies for Sustainable Internet of Things (Adv. Energy. Mater. 2021, 11, 2100698)

Useful links:
Hoye group: https://hoyegroup.web.ox.ac.uk/
Regoutz group: https://a-x-s.org/

For further details please contact Robert Hoye (robert.hoye@chem.ox.ac.uk) and/or Anna Regoutz (anna.regoutz@chem.ox.ac.uk)

This project aims to enhance optoelectronic device efficiency by investigating the atomic structure of functional oxide thin films, facilitating rational design and optimisation, and targeting the improvement of solar cell devices for sustainable clean energy generation.


Useful links:
Lozano-Perez group: https://nanoanalysis.web.ox.ac.uk/
Bonilla group: https://interface.materials.ox.ac.uk/

For further details please contact Sergio Lozano-Perez (sergio.lozano-perez@materials.ox.ac.uk)

The role of precipitates and defects on corrosion kinetics and crack propagation in nuclear reactor materials is not fully understood. A multi-technique high-resolution characterization approach will generate data that will be used to fine-tune more realistic degradation models.


Useful links:
Lozano-Perez group: https://nanoanalysis.web.ox.ac.uk/
Martinez-Pañeda group: https://www.empaneda.com

For further details please contact Sergio Lozano-Perez (sergio.lozano-perez@materials.ox.ac.uk)

Next-generation nuclear shielding materials are critical for sustainable, large-scale low carbon carbon-footprint energy coverage. Tungsten composites are promising materials for neutron shielding components that can withstand extreme temperatures and high levels of radiation damage. Interfaces are prone to defect accumulation resulting from irradiation, which causes embrittlement. The student will use microstructural observations and micromechanical tests to refine advanced manufacturing through interface engineering.

Useful links:
Marquardt group: https://www.materials.ox.ac.uk/peoplepages/marquardt.html
Armstrong group: https://www.materials.ox.ac.uk/peoplepages/armstrong.html

For further details please contact Katharina Marquardt (katharina.marquardt@materials.ox.ac.uk)

Solid-state batteries (SSB) using ceramic electrolytes and a lithium metal negative electrode are critical to move our society away from high-carbon energy. The ceramic electrolytes consist of micron sized grains separated by grain boundaries. These often nm sized boundary regions control the conductivity and the ability of the electrolyte to resist the impregnation if lithium metal when the battery is charged. Li metal ingress destroys the cell. We need to understand what is happening in these nm boundaries and then use the new knowledge we shall discover to master the solid electrolyte. You will have the opportunity to use advanced electron microscopy combined with electrochemical measurements to explore this new frontier in energy research.

Useful links:
Marquardt group: https://www.materials.ox.ac.uk/peoplepages/marquardt.html
Bruce group: https://www.materials.ox.ac.uk/peoplepages/bruce.html

For further details please contact Katharina Marquardt (katharina.marquardt@materials.ox.ac.uk) and/or Peter Bruce (peter.bruce@materials.ox.ac.uk)

A new class of intramolecular cooperative catalysts that feature sustainable d- block and group 13 elements mounted on a Zintl cluster will be prepared. This family of catalysts will then be employed to mediate two categories of transformations of high value to the manufacturing sector: 1) olefin functionalisation reactions; 2) hydroformylation reactions. This project involves skills in organic and inorganic synthesis, spectroscopy, and computational chemistry.

Key publications:
A Zintl Cluster for Transition Metal-Free Catalysis: C=O Bond Reductions (J. Am. Chem. Soc. 2022, 144, 21213)
Missing Link in the Growth of Lead-Based Zintl Clusters: Isolation of the Dimeric Plumbaspherene [Cu₄Pb₂₂]^4- (J. Am. Chem. Soc. 2022, 144, 8007)

Useful links:
Mehta group: mehtalab.co.uk
McGrady group: http://mcgrady.chem.ox.ac.uk/

For further details please contact Meera Mehta (meera.mehta@chem.ox.ac.uk) and/or John McGrady (john.mcgrady@chem.ox.ac.uk)

This project develops a new family of stable nitrogen radical anions. The electronic structure of these materials will be quantified, and then reacted with organic substrates to build otherwise difficult C-N bonds and organometallics to access elusive metal-nitrene complexes. This project involves skills in organic and inorganic synthesis, solution- and solid-state spectroscopic methods (e.g., NMR, EPR, UV-vis), electrochemistry,
and photochemistry.

Key publications:
Nitrenium Salts in Lewis Acid Catalysis (Angew. Chem. Int. Ed. 2020, 59, 2715)
Charge and Spin Transfer Dynamics in a Weakly Coupled Porphyrin Dimer (J. Am. Chem. Soc. 2024, 146, 21476)

Useful links:
Mehta group: mehtalab.co.uk
Timmel group: http://timmel.chem.ox.ac.uk

For further details please contact Meera Mehta (meera.mehta@chem.ox.ac.uk) and/or Christiane Timmel (christiane.timmel@chem.ox.ac.uk)

This project investigates heterogenous phosphorus materials in chemo bulk catalysis and electrocatalysis to convert nefarious greenhouse gases (including CO₂ and N₂O) into the useful feedstock chemicals that manufacturing sectors are heavily reliant on, for example formic acid, methanol and amines. This project involves skills in organic and inorganic synthesis, solution- and solid-state spectroscopic methods, and electrochemistry.

Key publications:
A Zintl Cluster for Transition Metal-Free Catalysis: C=O Bond Reductions (J. Am. Chem. Soc. 2022, 144, 21213)
Cofactor-free biocatalytic hydrogenation of nitro compounds for synthesis of amines (ChemRxiv 2024, Preprint)

Useful links:
Mehta group: mehtalab.co.uk
Vincent group: http://vincent.chem.ox.ac.uk

For further details please contact Meera Mehta (meera.mehta@chem.ox.ac.uk)

This project focuses on electron microscopy of carbon supports in heterogeneous catalysis using advanced techniques, including ptychography and electron energy loss spectroscopy, to study their structural and electronic interaction with platinum group metal (PGM) nanoparticles. The goal is to understand carbon loss through corrosion and its effects on catalyst lifespan and performance, with collaborative efforts integrating novel electron microscopy techniques with in-situ approaches alongside cutting-edge imaging data science techniques.

Nellist group: https://www-stemgroup.materials.ox.ac.uk/people/people-peter.html
Nicholls group: https://nichollsgroup.web.ox.ac.uk

For further details please contact Peter Nellist (peter.nellist@materials.ox.ac.uk)

Within the last decade, halide perovskites have become one of the most exciting candidate materials for optoelectronic devices, including photovoltaics. The aim of this project is to develop a fundamental understanding of the structure and composition of these materials at the atomic scale, and correlate changes in nanoscale structure to macroscale optoelectronic properties and material stability, allowing the transition from lab-scale devices to commercial PV panels.

Nellist group: https://www-stemgroup.materials.ox.ac.uk/people/people-peter.html
Noel group: https://www.physics.ox.ac.uk/our-people/noel

For further details please contact Peter Nellist (peter.nellist@materials.ox.ac.uk)

Rechargeable batteries with higher energy densities are essential for electrifying the aviation industry. Polymer electrolytes have shown promise in implementing metallic lithium anodes in high-energy-density lithium metal batteries. In this project, the student will synthesize novel polymer electrolytes and characterize their transport and thermodynamic properties using operando Raman gradient analysis (ORGA).

Key publications:
Characterising lithium-ion electrolytes via operando Raman microspectroscopy (Nat Commun 2021, 12, 4053)
Polymer design for solid-state batteries and wearable electronics (Chem Sci 2024, 15, 10281)

Useful links:
Pasta group: https://www.pastagroup.org
Gregory group: https://www.chem.ox.ac.uk/people/georgina-gregory

For further details please contact Mauro Pasta (mauro.pasta@materials.ox.ac.uk) and/or Georgina Gregory (georgina.gregory@chem.ox.ac.uk)

Polymers are essential to many industries, but their development is traditionally slow and labour-intensive, relying heavily on expert intuition. This project leverages AI, specifically graph neural networks (GNNs), to predict polymer properties and streamline the design process, accelerating development and enhancing material performance.

Useful links:
Computational Health Informatics group: https://eng.ox.ac.uk/chi/

For further details please contact Clive SIviour (clive.siviour@eng.ox.ac.uk) and/or Georgina Gregory (georgina.gregory@chem.ox.ac.uk)

This project involves the chemical modification of the surfaces of ceramic high-temperature copper oxide superconductors in order to enable these materials to be deployed at scale for high-field superconducting magnets. The work will span thin film synthesis, wet chemical treatment of the films and the use of many experimental methods for structural and physical property measurements in-house and at International Facilities.

Useful links:
Speller group: https://www.materials.ox.ac.uk/peoplepages/speller.html
Clarke group: https://clarkegroup.web.ox.ac.uk/home
Oxford Centre for Applied Superconductivity: https://www.cfas.ox.ac.uk

For further details please contact Susie Speller (susannah.speller@materials.ox.ac.uk)

Breakthroughs in the electrochemical conversion of CO₂ to valuable fuels and commodity chemicals are urgently needed in the race to end our fossil fuel dependency; in this context, understanding how to design electrocatalysts that enable high product yields and high product selectivity is crucial since state-of-the-art electrocatalysts using metallic copper surfaces struggle with both aspects, often generating more than 16 products at once. This project aims to explore La₂CuO₄ and related perovskite oxides to understand the underlying mechanisms and the effect of a non-zero oxidation state of Cu on selectivity. The project adopts first principles-based computational chemistry approaches in tandem with operando catalyst characterisation experiments to elucidate the active site of the perovskite under reaction conditions, and explore approaches such as Sr doping to stabilise the Cu in a desired state and prevent nanoparticle exsolution.

Key publications:
2022 roadmap on low temperature electrochemical CO₂ reduction (J. Phys. Energy 2022, 4, 042003)
Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges (J. Chem. Phys. 2022, 156, 120902)
Probing electrode/electrolyte interfaces in situ by X-ray spectroscopies: old methods, new tricks (Phys. Chem. Chem. Phys. 2015, 17, 30229)

Useful links:
Stamatakis group: http://stamatakislab.org/
Steier group: https://steiergroup.web.ox.ac.uk/home

For further details please contact Michail Stamatakis (michail.stamatakis@chem.ox.ac.uk) and/or Ludmila Steier (ludmilla.steier@chem.ox.ac.uk)

Nanocarriers have revolutionized medicine, notably expediting anti-COVID-19 vaccine development. Yet the major obstacle in their clinical application is the challenging control of nanoscale particle synthesis, leading to heterogeneity and impeding manufacturing and regulatory processes. This project aims to enhance organic and inorganic nanoformulations for mRNA vaccine delivery by leveraging the unparalleled insights into the structure-function-performance relationship, enabled by the combination of SPARTA® analysis (Molly Stevens’ group) and high-resolution electron imaging (Peter Nellist’s group).

Useful links:
Stevens group: https://www.stevensgroup.org
Nellist group: https://www-stemgroup.materials.ox.ac.uk/people/people-peter.html

For further details please contact Molly Stevens (molly.stevens@dpag.ox.ac.uk) and/or Peter Nellist (peter.nellist@materials.ox.ac.uk)

The native activity of NiFe hydrogenase enzymes is H₂ oxidation, but O₂ acts as a competitive inhibitor. Little is known about the mechanism for rapid removal of O₂ in the active site by reduction to bound hydroxide. Here we exploit innovative O₂-release and electrochemical reaction triggers with time-resolved synchrotron and X-ray free electron laser (XFEL) structure-mechanism studies to elucidate how O₂ is activated at the NiFe active site and assess its potential for oxidation chemistry in chemical manufacturing.

Useful links:
Vincent group: http://vincent.chem.ox.ac.uk
Rabe group: https://rabegroup.web.ox.ac.uk/

For further details please contact Kylie Vincent (kylie.vincent@chem.ox.ac.uk)

The efficient production of green hydrogen by electrochemical water splitting requires highly active and stable electrocatalysts, however these often use scarce and costly platinum group metals (e.g. Iridium). This project will investigate multicomponent oxides, made from earth-abundant transitions metals, to understand their chemical state during electrocatalysis and how tuning their composition and structure can access alternative reaction pathways and alter activity/stability. This will inform the design of next-generation electrocatalysts needed for net-zero chemical production and energy storage.

Useful links:
Wheatherup group: https://emi.web.ox.ac.uk
Nicholls group: https://nichollsgroup.web.ox.ac.uk

For further details please contact Robert Wheatherup (robert.weatherup@materials.ox.ac.uk) and/or Rebecca Nicholls (rebecca.nicholls@materials.ox.ac.uk)

Layered lithium transition metal oxides are widely used as positive electrodes in lithium-ion batteries for electric vehicles, where further improvements in energy density, lifetime, and cost are sought. This project will explore approaches for accessing increased capacity in these materials by tuning transition metal vs. oxygen redox activity and investigate how this affects their stability in contact with the electrolyte. This will inform strategies for stabilising high-energy-density cathode materials, such as the use of surface coatings, dopants, and electrolyte additives.

Key publications:
Distinguishing Bulk Redox from Near-Surface Degradation in Lithium Nickel Oxide Cathodes (ChemRxiv 2024, Preprint)

Useful links:
Wheatherup group: https://emi.web.ox.ac.uk
Regoutz group: https://a-x-s.org/

For further details please contact Robert Wheatherup (robert.weatherup@materials.ox.ac.uk) and/or Anna Regoutz (anna.regoutz@chem.ox.ac.uk)

Delivering upon net-zero carbon targets requires better batteries; solid state batteries could obviate problems of liquid electrolyte leakage, short-circuit and may improve safety. Delivery requires polymers to ensure manufacturability and deliver high conductivity, stability and electrode compatible solid electrolytes. This project focusses on using controlled polymerization catalysis with renewable resources to make oxygenated and recyclable polymer binders and electrolytes.

Key publications:
Sequence Control from Mixtures: Switchable Polymerization Catalysis and Future Materials Applications (J. Am. Chem. Soc. 2021, 143, 10021)
Alternatives to fluorinated binders: recyclable copolyester/carbonate electrolytes for high-capacity solid composite cathodes (Chem. Sci. 2024, 15, 2371)

Useful links:
Williams group: https://cwilliamsresearch.web.ox.ac.uk/home

For further details please contact Charlotte Williams (charlotte.williams@chem.ox.ac.uk)

B/N/C and Si/C composites can possess potential significant electronic and thermoelectric properties in the bulk, as thin films, nanotubes or spun fibres. Effective modelling is complex owing to the subtle balance of interactions resultant from small differences in electronegativities. We will develop (relatively simple) potential models which with allow greater insight into these key properties.

Useful links:
Wilson group: https://www.chem.ox.ac.uk/people/mark-wilson
Grobert group: http://www-grobert.materials.ox.ac.uk

For further details please contact Mark Wilson (mark.wilson@chem.ox.ac.uk)