Rational synthesis

This project falls within the EPSRC Hydrogen and Alternative Energy Vectors Research Area.
The Haber-Bosch process is used globally to produce ammonia from hydrogen and atmospheric nitrogen, mainly for use in fertilisers. Ammonia production is so important for our agricultural system that around 1.8percent of global energy production goes towards the Haber-Bosch process. The Haber-Bosch process in its current form requires very high temperatures and pressures (approximately 450C and 200 times atmospheric pressure) to operate effectively, partially explaining why it consumes so much of our energy output.
High temperatures are used to ensure the rate of the process is fast. High pressures are used to ensure the yield of ammonia is high, as this is an equilibrium process. Reducing the required temperature and pressure of operation of the Haber-Bosch process would not only represent a great reduction in energy use, but also increase the feasibility that this process could be powered by renewable energy sources, such as solar power, alone.
Ammonia is being widely researched as an alternative fuel with various applications, even examined for use in jet engines by Reaction Engines Ltd. and STFC (Science and Technology Facilities Council). The prospect of a carbon neutral fuel such as ammonia is an exciting step towards solving the climate crisis and reducing the energy requirements of the Haber-Bosch process is a key part of realising ammonia's potential.
A method of achieving this is the use of sorbents to shift the equilibrium of the reaction mixture. The removal of ammonia from the mixture by an absorption material promotes more reaction of nitrogen and hydrogen to form ammonia. Of course, absorbing the ammonia must be accompanied by desorbing the ammonia under less harsh conditions, so the ammonia can be in its useful, pure form. A balance of the strength of the interaction between the ammonia and the sorbent must therefore be found so the ammonia does not become 'stuck' in, or difficult to remove from, the sorbent.
Ammonia containing layered materials have been widely studied for the property of superconductivity. Due to the layered nature of these materials, it would be expected that ammonia sorption is fast in these materials. However, the understanding of the role of ammonia within many of these layered structures remains limited.
The aims of this project are to gain a greater understanding of the structural and electronic properties of ammonia containing materials. Once achieved, this knowledge can be used to develop sorbents beyond the magnesium chloride (MgCl2) and calcium chloride (CaCl2) already studied. This project intends to study layered materials and mixtures which involving absorbing and non-absorbing components. As such, the resulting mixture should be tuneable based on its composition, a very useful characteristic for optimising the ammonia absorption properties for the application.
It is hoped that an effective ammonia sorbent, composed of readily available materials, that can release its ammonia under a simple pressure change will be found.

The primary impact of the OxICFM CDT will be the highly-trained world-class scientists that it delivers. This impact will encompass both the short term (during their doctoral studies), the medium term (subsequent employment) and ultimately the longer timescale defined by their future careers and consequent impact on science, engineering and policy in the UK.

The impact of OxICFM students during their doctoral studies will be measured by the culture change in graduate training that the Centre brings about - in working at the interface between inorganic synthesis and manufacturing, and fostering cross-sector industry/academia working practices. By embedding not only from larger companies, but also SMEs, we have developed a training regime that has broader relevance across the sector, and the potential for building bridges by fostering new collaborations spanning enormous diversity in scientific focus and scale. Moreover, at a broader level, OxICFM offers to play a unique role as a major focus (and advocate) for manufacturing engagement with academic inorganic synthetic science in the UK.

From a scientific perspective, OxICFM will be uniquely able to offer a broad training programme incorporating innovative and challenging collaborative projects spanning all aspects of fundamental and applied inorganic synthesis, both molecular and materials based (40+ faculty). These will address key challenges in areas such as energy provision/storage, catalysis, and resource provision/renewal necessary to enhance the capability and durability of UK plc in the medium term. To give some idea of perspective, the output from previous CDTs in Oxford's MPLS Division include two start-up companies and in excess of 30 patents.

It is not only in the industrial and scientific realms that students will have impact during their timeframe of their doctorate. Part of the training programme will be in public engagement: team-based challenges in resource development/training and outreach exercises/implementation will form part of the annual summer school. These in turn will constitute a key part of the impact derived from the CDT by its engagement with the public - both face-to-face and through electronic/web-based media. As the centre matures, our aspiration is that our students - from diverse backgrounds - will act as ambassadors for the programme and promote even higher levels of inclusion from all parts of society.

For our partners, and businesses both large and small in the manufacturing sector, it will be our students who are considered the ultimate output of the OxICFM CDT. Our programme has been shaped by the need of such companies (frequently expressed in preliminary discussions) to recruit doctoral graduates who can apply themselves to a broad spectrum of multi-disciplinary challenges in manufacturing-related synthesis. OxICFM's cohort-based training programme integrates significant industry-led training components and has been designed to deliver a much broader skill set than standard PhD schemes. The current lack of CDT training at the interface of inorganic chemistry and manufacturing (and the relevance of inorganic molecules/materials to numerous industrial sectors) heightens the need for - and the potential impact of - the OxICFM CDT. Our students will represent a tangible and valuable asset to meet the long-term skills demand for scientists to develop new materials and nanotechnology identified in the UK Government's 2013 Foresight report.

In the longer term, the broad and relevant training delivered by OxICFM, and the uniquely wide perspective of the manufacturing sector it will deliver, will allow our graduates to obtain (and thrive in) positions of significant responsibility in industry and in research facilities/institutes. Ultimately we believe that many will go on to be future research leaders, driving innovation and changing research culture, and thereby making a lasting contribution to the UK economy.