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Heterodinuclear metal complexes are promising catalysts for the generation of sustainable polymers. This project will develop efficient computational approaches to optimise such catalysts and develop new and more efficient processes that will help addressing important societal challenges.

Useful links:
Duarte group: https://fduartegroup.org/
Cooper group: http://www.xtl.ox.ac.uk/
Williams group: http://cwilliams.chem.ox.ac.uk/home

For further details please contact Fernanda Duarte (fernanda.duartegonzalez@chem.ox.ac.uk)

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This project focuses on designing catalyst surfaces for the electrochemical production of value-added oxidation chemical building blocks during the generation of green hydrogen. Glycerol is a large-scale industrial waste, particularly from biodiesel production. Routes to selective oxidation of glycerol and other polyols are difficult to realise using conventional catalysts, but here we exploit state-of-the-art surface engineering techniques coupled to operando infrared spectroscopic studies to tweak selectivity of the catalyst surface by improving 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

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

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This project will focus on the synthesis of porphyrin arrays with paramagnetic metal centres (e.g. Cu²⁺, Ag²⁺ or Gd³⁺) at precisely defined spatial positions and the investigation of long-range interactions between these cations by electron paramagnetic resonance (EPR) spectroscopy. The aim is to gain understanding of quantum interference.

Useful links:
Constructive quantum interference in a bis-copper six-porphyrin nanoring (Nature Comms. 2017, 8, 14842)
Shadow Mask Templates for Site-Selective Metal Exchange in Magnesium Porphyrin Nanorings (Angew. Chem. Int. Ed. 2018, 57, 7874)

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. Atomic-scale 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 involves the synthesis of boron-platinum (IV) prodrugs and investigation of their potential application as novel BNCT agents.

Useful links:
Farrer group: http://farrer.chem.ox.ac.uk
Faulkner group: http://faulkner.chem.ox.ac.uk

For further details please contact Nicola Farrer (nicola.farrer@chem.ox.ac.uk)

This project will explore the preparation, chemical and biological properties and photophysical and photochemical function of multi-metallic d-f complexes.

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

For further details please contact Nicola Farrer (nicola.farrer@chem.ox.ac.uk)

The introduction of one or more fluorine atoms into molecules can have a significant impact on their physicochemical and biological properties. Late stage fluorination processes play an important role in radiolabelling studies using 18F. The aim of this project is to develop new nucleophilic pathways for late stage fluorination using metal nitrene complexes, (i.e. [M]=NR type compounds). These species have recently shown promise in N−N bond formation reactions, and may ultimately be exploited to generate new N−F bonds from fluoride, a discovery that could prove transformative in how we synthesise (radio)pharmaceuticals.

Useful links:
Synthesis and reactivity of [¹⁸F]-N-fluorobenzenesulfonimide (Chem. Commun. 2007, 2330)
Radiosynthesis and Evaluation of [¹⁸F]Selectfluor bis(triflate)(Angew. Chem. Int. Ed. 2010, 49, 6821)

For further details please contact Jose Goicoechea (jose.goicoechea@chem.ox.ac.uk) or Veronique Gouverneur (veronique.gouverneur@chem.ox.ac.uk)

Fluorochemicals are routinely used in industry and in our daily life. This includes applications in the metallurgical industry (extraction, manufacture and processing), Li-ion batteries, electrical and electronic appliances, fluoropolymers, refrigerants, air conditioning, agrochemicals, anaesthetics, and pharmaceuticals. The natural source for the production of these fluorochemicals is CaF₂ (fluorspar). On an industrial scale, CaF₂ is converted into highly corrosive and toxic hydrogen fluoride (HF) by treatment with sulfuric acid, and it is HF which is used for the production of all fluorochemicals. In this project, we aim to invent new manifolds to harness CaF₂ reactivity that bypasses the production of HF.

For further details please contact Veronique Gouverneur (veronique.gouverneur@chem.ox.ac.uk)

Hexagonal boron nitride (h-BN) is an isoelectronic analogue of graphitic carbon offering many of the advantages of graphite while also being electrically insulating and highly resistant to thermal shocks. While graphite is an industrially versatile material, widely used in aerospace and automotive applications, methodologies for the fabrication of h-BN counterparts are not well established. This project will investigate new and sustainable routes for creating ceramic h-BN fibres: it will integrate the chemical design/synthesis of novel molecular B/N-containing precursors (Aldridge group) and the application of a blow- spinning methodology (Grobert group) to produce novel three-dimensional h-BN fibre assemblies in an efficient, inexpensive and environmentally friendly manner.

Useful links:
Grobert group: http://www-grobert.materials.ox.ac.uk
Rhodium and Iridium Aminoborane Complexes: Coordination Chemistry of BN Alkene Analogues (Angew. Chem. Int. Ed. 2010, 49, 921)
Dimethylamine borane dehydrogenation chemistry: syntheses, X-ray and neutron diffraction studies of 18-electron aminoborane and 14-electron aminoboryl complexes (Chem. Commun. 2012, 48, 8096)

For further details please contact Nicole Grobert (nicole.grobert@materials.ox.ac.uk) or Simon Aldridge (simon.aldridge@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 combine the synthesis of membrane-embedded coordination and supramolecular complexes with activation and delivery using ultra-sound responsive microbubbles. The research work will (i) combine synthetic chemistry with quantitative techniques to design, synthesise and interrogate the functionality of synthetic inorganic ion transporters; and (ii) work alongside the engineering team to apply novel techniques to activate and target delivery of the functional complexes using ultra-sound mediated release from gas-filled 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)

This project will target the preparative synthesis of metalloradicals derived from the one-electron reduction and oxidation of widely employed precious metal photocatalysts. These are proposed to be key catalytic intermediates in the burgeoning field of photoredox chemistry, and their isolation will allow for direct, detailed, and unambiguous interrogation of these reactions’ precise mechanisms.

Useful links:
Hole-mediated photoredox catalysis: tris(p-substituted)biarylaminium radical cations as tunable, precomplexing and potent photooxidants (Org. Chem. Front. 2021, 8, 1132)
Self-Assembly of Heterobimetallic d−f Hybrid Complexes:  Sensitization of Lanthanide Luminescence by d-Block Metal-to-Ligand Charge-Transfer Excited States (J. Am. Chem. Soc. 2004, 126, 9490)

For further details please contact Daniel Scott (daniel.scott@chem.ox.ac.uk)

This project will use a strategy of photoredox-mediated ‘electron borrowing’ to achieve currently challenging reductive elimination reactions centred on p- block elements. By combining these reactions with more established subsequent oxidative addition and transmetallation steps, transition metal-like catalysis will be achieved.

Useful links:
Direct catalytic transformation of white phosphorus into arylphosphines and phosphonium salts (Nature Catalysis 2019, 2, 1101)
E–H Bond Activation of Ammonia and Water by a Geometrically Constrained Phosphorus(III) Compound (Angew. Chem. Int. Ed. 2015, 54, 13758)

For further details please contact Daniel Scott (daniel.scott@chem.ox.ac.uk) or Jose Goicoechea (jose.goicoechea@chem.ox.ac.uk)

This project will utilise surface organometallic chemistry to graft well-defined molecular complexes capable of catalysing the mild H⁺/e^--mediated reduction of N₂ to NH₃ onto stable, solid supports. The resulting materials will combine the practicality and recoverability of a heterogeneous catalyst with the ready tunability and remarkable catalytic reactivity of the homogeneous complexes for this key transformation in sustainable chemistry.

Useful links:
Reversible coordination of N₂ and H₂ to a homoleptic S = 1/2 Fe(i) diphosphine complex in solution and the solid state (Chem. Sci. 2018, 9, 7362)
Hydrogen cleavage by solid-phase frustrated Lewis pairs (Chem. Commun. 2016, 52, 10478)
Highly Tunable Catalyst Supports for Single-Site Ethylene Polymerization (Chem. Mater. 2015, 27, 1495)

For further details please contact Daniel Scott (daniel.scott@chem.ox.ac.uk)

This project is concerned with novel synthesis, testing, and characterization of transition metal perovskite nanostructures doped with nitrogen as new catalysts for green NH₃ decomposition to H₂ and N₂ at mild conditions. Rational synthesis for full or partial substitution of A or B cations with nitrogen substitution to oxygen lattice sites using various solid-state synthetic techniques for optimal catalysis will be combined with advance material characterization including diffraction, electron microscopy, and computation (to guide the synthesis).

Useful links:
Renewable N-cycle catalysis (Trends Chem. 2021, 3, 660)
Removal of Hydrogen Poisoning by Electrostatically Polar MgO Support for Low-Pressure NH₃ Synthesis at a High Rate over the Ru Catalyst (ACS Catal. 2020, 10, 5614)

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

This project is concerned with novel synthesis, testing, and characterization of single transition metal atoms and small clusters on supports (zeolite and 2D layer structures) as new inorganic materials for a wide range of applications. Rational synthesis using various physiochemical synthetic techniques to establish the structures and surfaces 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)

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, 10.1021/jacs.1c03250)

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