The aim of this project is to explore the synthesis, coordination chemistry and magnetic properties of edge-fused porphyrin tapes containing a variety of paramagnetic metal cations. These oligomers feature strong π-conjugation which mediates efficient exchange coupling between the magnetic centres, while preserving the long coherence times required for quantum logic operations.

Useful links:
Anderson group: http://hla.chem.ox.ac.uk/index.shtml
Bogani group: https://oxnanospin.web.ox.ac.uk/people/lapo-bogani

Singly and Triply Linked Magnetic Porphyrin Lanthanide Arrays (J. Am. Chem. Soc. 2022, 144, 8693)

For further details please contact Harry Anderson (harry.anderson@chem.ox.ac.uk)

This project will focus on the atomic structure of amorphous inorganic solids and their relationship with “hybrid” metal–organic framework glasses. Computer simulations and machine-learning techniques will be combined with advanced experimental characterisation, together aiming to identify new design strategies for MOF glasses.

Useful links:
Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining (Chem. Sci. 2020, 11, 12580)
Origins of structural and electronic transitions in disordered silicon (Nature 2021, 589, 59)

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

This project will explore the connections between atomic-scale structure and electrochemical performance in disordered (amorphous) anodes for next-generation batteries. Atomic-scale computer simulations driven by machine-learning-based interatomic potentials will be combined with experimental characterisation.

Useful links:
Modelling and understanding battery materials with machine-learning-driven atomistic simulations (J. Phys. Energy 2020, 2, 041003)
Outlook on K-Ion Batteries (Chem 2020, 6, 2442)

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

This project will explore the preparation, properties and function of multi metallic complexes that can track hypoxia in cancer.

Useful links:
Faulkner group: http://faulkner.chem.ox.ac.uk
Hammond group: https://www.oncology.ox.ac.uk/team/ester-hammond
Conway group: http://conway.chem.ox.ac.uk / http://redox.chem.ox.ac.uk

For further details please contact Stephen Faulkner (stephen.faulkner@chem.ox.ac.uk)

Low-temperature topochemical reactions allow the preparation of highly metastable solid-state compounds with exotic electronic and magnetic properties. By performing these reactions on thin-film materials, features of the support-substrate interaction, such as crystal strain, can be used to modify low-temperature reactivity and prepare compounds which cannot be synthesised from powder materials.

Useful links:
Synthesis and Magnetism of Extended Solids Containing Transition-Metal Cations in Square-Planar, MO₄ Coordination Sites (Inorg. Chem. 2019, 58, 11961)
LaSr₃NiRuO₄H₄: A 4d Transition-Metal Oxide–Hydride Containing Metal Hydride Sheets (Angew. Chem. Int. Ed. 2018, 57, 5025)
The role of π-blocking hydride ligands in a pressure-induced insulator-to-metal phase transition in SrVO₂H (Nature Communications 2017, 8, 1217)
Superconductivity in an infinite-layer nickelate (Nature 2019, 572, 624)

For further details please contact Michael Hayward (michael.hayward@chem.ox.ac.uk)

We recently demonstrated BiOI single crystals to be 250 times more sensitive to X-rays than commercial a-Se detectors, opening up new opportunities in non- invasive medical diagnostics using lower dose rates of radiation. The key limiting factor is charge-carriers coupling to optical phonons, and in this project you will design and test new semiconducting materials in order to tune the structure, bond polarity and rigidity to further enhance performance and push the boundaries of ultra-sensitive radiation detectors.

Useful links:
Long-term solar water and CO₂ splitting with photoelectrochemical BiOI–BiVO₄ tandems (Nature Materials 2022, 21, 864)
Self-trapping in bismuth-based semiconductors: Opportunities and challenges from optoelectronic devices to quantum technologies (Appl. Phys. Lett. 2021, 119, 220501)
Structures, Physical Properties, and Chemistry of Layered Oxychalcogenides and Oxypnictides (Inorg. Chem. 2008, 47, 8473)

For further details please contact Robert Hoye (robert.hoye@chem.ox.ac.uk)

A high energy density per unit mass is critical for space photovoltaics, and a new opportunity for achieving this was recently discovered in cation-disordered ternary chalcogenides (AgBiS₂ and NaBiS₂). This project aims to tune the level of cation disorder and establish how cation homogeneity influences absorption strengths and carrier transport in these materials.

Useful links:
Cation disorder engineering yields AgBiS₂ nanocrystals with enhanced optical absorption for efficient ultrathin solar cells (Nature Photonics, 2022, 16, 235)
Hidden diversity of vacancy networks in Prussian blue analogues (Nature, 2020, 578, 256)

For further details please contact Robert Hoye (robert.hoye@chem.ox.ac.uk)

Metal-halide perovskites are promising for use in large-scale, high- efficiency solar cells. This project applies infrared spectroscopy under electrochemical control to study effects of applied bias on the properties and integrity of vapour deposited metal halide perovskite thin films. Mechanisms of degradation and passivation will be probed via controlled exposure to moisture and gases. Overall, this research will provide insight into how to tune the manufacturing and handling of these materials.

Useful links:
Johnston group: https://www-thz.physics.ox.ac.uk
Vincent group: http://vincent.chem.ox.ac.uk

For further details please contact Michael Johnston (michael.johnston@physics.ox.ac.uk) or Kylie Vincent (kylie.vincent@chem.ox.ac.uk)

This project will develop synthetic nanopores for controlled ion and water transport across lipid bilayer membranes, the activity of which is regulated by small molecule (ligand) binding. The project will involve state-of-the-art supramolecular chemistry design, the synthesis of artificial pores that span lipid bilayer membranes, investigating ligand-gating transport using optical and electrochemical assays, and applications of these pores as single molecule bio- sensor platforms.

Useful links:
Langton group: https://www.chem.ox.ac.uk/people/matthew-langton#/
Davis group: https://www.chem.ox.ac.uk/people/jason-davis#/

For further details please contact Matthew Langton (matthew.langton@chem.ox.ac.uk) or Jason Davis (jason.davis@chem.ox.ac.uk)

This project will develop membrane-embedded molecular machines that act as transmembrane ion transporters. The research work will primarily involve the design and synthesis of the ‘smart’ molecular machine ion transporters and studying their function and means to control their activity in liposomes and artificial cells. Successful systems will then be investigated for the potential to target delivery of the ion transporters to living cells using ultrasound-mediated release from microbubbles.

Useful links:
Langton group: https://www.chem.ox.ac.uk/people/matthew-langton#/
Kwan group: https://eng.ox.ac.uk/people/james-kwan/

For further details please contact Matthew Langton (matthew.langton@chem.ox.ac.uk)

Organometallic iron clusters have been recently identified as active catalytic species in iron-catalysed cross-couplings, representing a new paradigm in organoiron catalysis. This project will expand the utility of this exciting new class of catalysts for use in cross-coupling and small molecule activation chemistry, while defining the unique electronic structure and bonding properties underlying their reactivities.

Useful links:
Isolation, Characterization, and Reactivity of Fe₈Me₁₂^–: Kochi’s S = 1/2 Species in Iron-Catalyzed Cross-Couplings with MeMgBr and Ferric Salts (J. Am. Chem. Soc. 2016, 138, 7492)
Multinuclear iron–phenyl species in reactions of simple iron salts with PhMgBr: identification of Fe₄(μ-Ph)₆(THF)₄ as a key reactive species for cross-coupling catalysis (Chem. Sci. 2018, 9, 7931)

For further details please contact Michael Neidig (michael.neidig@chem.ox.ac.uk)

Despite the critical roles of lanthanide and actinide compounds in areas ranging from magnetic materials and electronics to energy and the environment, detailed insight into electronic structure, bonding and reactivity in f-element systems remains undeveloped compared to those containing transition metals. This collaboration seeks to address this limitation through the combination of inorganic synthesis and advanced EPR methods to explore the coordination chemistry, bonding and reactivity of lanthanide and actinide complexes containing strongly donating bisanionic ligands.

Useful links:
Covalency in f-element complexes (Coord. Chem. Rev. 2013, 257, 394)

For further details please contact Michael Neidig (michael.neidig@chem.ox.ac.uk)

The project aims to investigate composite polymer-inorganic ceramic separators designed to promote the transport of Li-ions in the liquid electrolyte and with mechanical properties suitable to hinder the nucleation of lithium dendrites.

Useful links:
O'Hare group: https://ohare.chem.ox.ac.uk
Pasta group: https://www.pastagroup.org

For further details please contact Dermot O'Hare (dermot.ohare@chem.ox.ac.uk)

Ammonia can be used as a practical hydrogen energy vector and is of paramount importance in decarbonization of the global economy. This project will focus on non-thermal plasma-assisted catalysis, an emerging synergistic process, to activate and selectively transform nitrogen and ammonia.

Useful links:
O'Hare group: https://ohare.chem.ox.ac.uk
Energy Decarbonization via Green H₂ or NH₃? (ACS Energy Lett. 2022, 7, 1021)
Distinguishing Plasma Contributions to Catalyst Performance in Plasma-Assisted Ammonia Synthesis (ACS Sustainable Chem. Eng. 2019, 7, 8621)
Vibrationally Excited Activation of N₂ in Plasma-Enhanced Catalytic Ammonia Synthesis: A Kinetic Analysis (ACS Sustainable Chem. Eng. 2019, 7, 17515)

For further details please contact Dermot O'Hare (dermot.ohare@chem.ox.ac.uk)

This project will explore layered oxide chalcogenide compounds in the photocatalytic conversion of CO₂ to chemicals and fuels with the aim to develop photocatalysts for sustainable chemistry which show long operational stability, high energy conversion efficiency and interesting product selectivity. You will be exposed to a wide range of techniques for bulk and thin-film synthesis, structural characterisation, spectroscopy and catalytic characterisation and hence develop a thorough understanding of how to tune the structure as well as chemical and optical properties of these materials.

Useful links:
Steier group: https://www.chem.ox.ac.uk/people/ludmilla-steier#/
Structures, Physical Properties, and Chemistry of Layered Oxychalcogenides and Oxypnictides (Inorg. Chem. 2008, 47, 8473)
Perovskites in catalysis and electrocatalysis (Science, 2017, 358, 751)
Particulate photocatalysts for overall water splitting (Nature Reviews Materials, 2017, 2, 17050)
Linking in situ charge accumulation to electronic structure in doped SrTiO₃ reveals design principles for hydrogen-evolving photocatalysts (Nature Materials, 2021, 20, 511)

For further details please contact Ludmila Steier (ludmilla.steier@chem.ox.ac.uk) or Simon Clarke (simon.clarke@chem.ox.ac.uk)

This project focuses on designing catalyst surfaces for the electrochemical production of added-value chemical building blocks during the generation of green hydrogen. For example, glycerol is a large-scale industrial waste product, particularly from biodiesel production. Routes to selective oxidation of glycerol and other polyols are difficult to realise using conventional catalysts. Here we couple state-of-the-art surface engineering techniques such as atomic layer deposition to operando infrared spectroscopic studies to improve our understanding of the mechanism and in particular factors which influence catalytic selectivity.

Useful links:
Steier group: https://www.chem.ox.ac.uk/people/ludmilla-steier#/
Vincent group: http://vincent.chem.ox.ac.uk
Progress and Perspectives in Photo- and Electrochemical-Oxidation of Biomass for Sustainable Chemicals and Hydrogen Production (Adv. Energy Mater. 2021, 11, 2101180)
Electrochemical CO Oxidation at Platinum on Carbon Studied through Analysis of Anomalous in Situ IR Spectra (J. Phys. Chem. C 2017, 121, 17176)
Formate adsorption on Pt nanoparticles during formic acid electro-oxidation: insights from in situ infrared spectroscopy (Chem. Commun. 2016, 52, 12665)

For further details please contact Ludmila Steier (ludmilla.steier@chem.ox.ac.uk) or Kylie Vincent (kylie.vincent@chem.ox.ac.uk)

The study of catalyst surfaces under real or close to real reaction conditions is vital for the understanding and design of new catalysts. Material properties such as oxidation states and the Fermi level/work function are highly sensitive to the environment and can vary significantly when measured under ultra-high vacuum conditions. With the recent development of monolayer graphene membranes, atmospheric pressure X-ray photoelectron spectroscopy (AtmPXPS) can access material properties during reactions and even monitor the reaction products. In this project, the student will manufacture novel particulate and thin film photocatalysts using atomic layer deposition (ALD) directly coupled to the AtmPXPS setup which will allow the study of their nucleation and growth mechanism before focusing on the evolution of their surface properties under photocatalytic reaction conditions. This will shed light on the catalytically active sites during industrially relevant reactions such as the hydrogenation of CO₂ or the splitting of water into green hydrogen.

Useful links:
Steier group: https://www.chem.ox.ac.uk/people/ludmilla-steier#/
Graphene Membranes for Atmospheric Pressure Photoelectron Spectroscopy (J. Phys. Chem. Lett. 2016, 7, 1622)
Present and new frontiers in materials research by ambient pressure x-ray photoelectron spectroscopy (J. Phys.: Condens. Matter 2020, 32, 413003)
Sub-nanometer Atomic Layer Deposition for Spintronics in Magnetic Tunnel Junctions Based on Graphene Spin-Filtering Membranes (ACS Nano 2014, 8, 7890)
Linking in situ charge accumulation to electronic structure in doped SrTiO₃ reveals design principles for hydrogen-evolving photocatalysts (Nature Materials, 2021, 20, 511)
Particulate photocatalysts for overall water splitting (Nature Reviews Materials, 2017, 2, 17050)

For further details please contact Ludmila Steier (ludmilla.steier@chem.ox.ac.uk) or Robert Weatherup (robert.weatherup@materials.ox.ac.uk)

This project will focus on the design, synthesis and characterisation of inorganic molecular compasses. Magnetic field sensitivity of the optical properties of such “chemical compasses” undergoing light-induced electron transfer reactions, has gained significant current interest. Starting with a BODIPY-Al3+-porphyrin-C60 triad, we will optimise the molecular structure for maximum magnetic sensitivity using techniques such as Electron Paramagnetic Resonance and picosecond Transient Absorption Spectroscopy.

Useful links:
Chemical compass behaviour at microtesla magnetic fields strengthens the radical pair hypothesis of avian magnetoreception (Nature Communications, 2019, 10, 3707)
Chemical compass model of avian magnetoreception (Nature, 2008, 453, 387)

For further details please contact Christiane Timmel (christiane.timmel@chem.ox.ac.uk)

This project is concerned with novel synthesis, testing, and characterization of single transition metal atoms and small clusters on supports (zeolites and MOFs) as new inorganic materials for a wide range of catalytic applications. Rational synthesis using various physiochemical synthetic techniques to establish the structures for optimal performance will be combined with advance material characterization including diffraction, electron microscopy, and computation (to guide the synthesis).

Useful links:
High Loading of Transition Metal Single Atoms on Chalcogenide Catalysts (J. Am. Chem. Soc. 2021, 143, 7979)
Rapid Interchangeable Hydrogen, Hydride, and Proton Species at the Interface of Transition Metal Atom on Oxide Surface (J. Am. Chem. Soc. 2021, 143, 9105)

For further details please contact Edman Tsang (edman.tsang@chem.ox.ac.uk)

This project is concerned with synthesis, testing and characterization of B or N-doped zeolites in combined with supported metal catalysts for the catalytic conversion of CO₂/H₂ to propylene. Rational synthesis using sol-gel methods to tailor the doped-zeolites will be combined with advance material characterization including electron microscopy, diffraction and computation (to guide synthesis) for catalytic CO₂/H₂ to propylene.

Useful links:
Tandem Catalysis of Direct CO₂ Hydrogenation to Higher Alcohols (ACS Catal. 2021, 11, 8978)
Induced Active Sites by Adsorbate in Zeotype Materials (J. Am. Chem. Soc. 2021, 143, 8761)

For further details please contact Edman Tsang (edman.tsang@chem.ox.ac.uk)

Biocatalysis is increasingly important in the manufacture of fine chemicals, including pharmaceuticals, aromas and flavours. This project focuses on cytochrome P450 monooxygenase enzymes which catalyse a vast array of oxygen-atom insertions, and sets out to develop smarter routes to delivery of reducing equivalents to these enzymes based on efficient H₂-driven or electrochemical redox processes, which will facilitate multi-step cascade processes and operation in continuous flow.

Useful links:
Vincent group: https://www.chem.ox.ac.uk/people/kylie-vincent
Wong group: https://www.chem.ox.ac.uk/people/luet-wong

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

Delivering upon net-zero carbon targets requires more and better batteries. Solid state batteries are a key target for the field as they could obviate problems of liquid electrolyte leakage, short-circuit and may improve safety. Their successful delivery depends upon discovery of high conductivity, stability and electrode compatible solid electrolytes. We will develop block polymer electrolytes and binders, specifically materials incorporating hetero-atoms S and O to increase compatibility and surface adhesion to inorganic materials. By applying efficient catalysis, we will prepare precision polymers addressing both battery electrochemical and mechanical performance issues. These polymers are designed to adhere, structure and control interfaces with various inorganic materials, including the electrodes and solid-state inorganic sulphide electrolytes. The optimized inorganic-polymer composites will be fully tested and outcomes will feedback into materials design.

Useful links:
Williams group: http://cwilliams.chem.ox.ac.uk/home
Sequence Control from Mixtures: Switchable Polymerization Catalysis and Future Materials Applications (J. Am. Chem. Soc. 2021, 143, 10021)

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

Medicine requires improved methods to penetrate cell membranes and deliver active compounds: this project will exploit advances in polymer chemistry to better understand the design criteria for cell delivery agents. The project will exploit recently discovered metal catalysed, switchable polymerization catalysis to synthesise new degradable block polymers with controllable hydrophilicity, functionalization, molar mass and architectures. Through systematic structure-activity investigations of the polymers and transport experiments in artificial cells the properties and performances of these polymers as delivery agents will be studied.

Useful links:
Williams group: http://cwilliams.chem.ox.ac.uk/home
Langton group: https://langton.chem.ox.ac.uk

For further details please contact Charlotte Williams (charlotte.williams@chem.ox.ac.uk) or Matthew Langton (matthew.langton@chem.ox.ac.uk)

Experimental investigations are uncovering new mixed crystal structures for carbon in which both sp² and sp³ environments appear present. These crystals may display unique physical and electronic properties. We propose to help uncover direct synthetic pathways to these materials using a hierarchy computational methods, from electronic structure to machine learning to empirical potentials to coarse graining.

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