The Cardiff Catalysis Institute, UK Catalysis Hub, Netherlands Centre for Multiscale Catalytic Energy Conversion (MCEC, Utrecht), and the Fritz-Haber-Institute of the Max Planck Society (FHI, Berlin) will use a novel theory-led approach to the design of new trimetallic nanoparticle catalysts. Supported metal nanoparticles have unique and fascinating physical and chemical properties that lead to wide ranging applications. A nanoparticle, by definition, has a diameter in the range one to one hundred nanometres. For such small structures, particularly towards the lower end of the size range, every atom can count as the properties of the nanoparticle can be changed upon the addition or removal of just a few atoms. Thus, properties of metal nanoparticles can be tuned by changing their size (number of atoms), morphology (shape) and composition (atom types and stoichiometry, i.e., including elemental metals, pure compounds, solid solutions, and metal alloys) as well as the choice of the support used as a carrier for the nanoparticle. The constituent atoms of a nanoparticle that are either part of, or are near the surface, can be exposed to light, electrons and X-rays for characterisation, and this is the region where reactions occur. Our lead application will be catalysis, which is a strategic worldwide industry of huge importance to the UK and global economy. Many catalysts comprise supported metal nanoparticles and this is now a rapidly growing field of catalysis. Metallic NPs already have widespread uses e.g., in improving hydrogen fuel cells and biomass reactors for energy generation, and in reducing harmful exhaust pollutants from automobile engines. Many traditional catalysts contain significant amounts of expensive precious metals, the use of which can be dramatically reduced by designing new multi-element nanocatalysts that can be tuned to improve catalytic activity, selectivity, and lifetime, and to reduce process and materials costs. A major global challenge in the field of nanocatalysis is to find a route to design and fabricate nanocatalysts in a rational, reproducible and robust way, thus making them more amenable for commercial applications. Currently, most supported metal nanocatalysts comprise one or at most two metals as alloys, but this project seeks to explore more complex structures using trimetallics as we now have proof-of-concept studies which show that the introduction of just a small amount of a third metal can markedly enhance catalytic performance.
We aim to use theory to predict the structures and reactivities of multi-metallic NPs and to validate these numerical simulations by their synthesis and experimental characterisation (e.g., using electron microscopy and X-ray spectroscopy), particularly using in-situ methodologies and catalytic testing on a reaction of immense current importance; namely the hydrogenation of carbon dioxide to produce liquid transportation fuels. The programme is set out so that the experimental validation will provide feedback into the theoretical studies leading to the design of greatly improved catalysts. The use of theory to drive catalyst design is a novel feature of this proposal and we consider that theoretical methods are now sufficiently well developed and tested to be able to ensure theory-led catalyst design can be achieved.
To achieve these ambitious aims, we have assembled a team of international experts to tackle this key area who have a track record of successful collaboration. The research centres in this proposal have complementary expertise that will allow for the study of a new class of complex heterogeneous catalysts, namely trimetallic alloys. The award of this Centre-to-Centre grant will place the UK at the forefront of international catalytic research.

Potential Impact:
This research project will have significant impact on UK and international academic researchers working in the fields of nanoscience and catalysis, across a number of different disciplines. It has the potential to deliver economic and societal impact across a diverse range of application areas, particularly in catalysis, energy and advanced materials.

Supported nanoparticulate materials have wide ranging technological impacts. Our lead application will be catalysis, which is a major strategic worldwide industry, with the global catalyst market expected to reach a massive ca £25 billion by 2024. Nanocatalysis is a rapidly growing field (for example, metallic nanoparticles already have widespread use in automobile catalysts and in hydrogen fuel cells) and is being driven by the desire to replace the expensive precious-metals in current industrial catalysts with cheaper alternative materials without compromising efficacy. The new systems need to be tailored at the nanoscale and must be designed to have improved catalytic activity, selectivity and lifetime, along with reduced process and materials costs. Thus, major chemical companies such as Johnson Matthey, Shell, BASF and BP will benefit from the outcomes of the project. As an example of a likely growth area of nanocatalysis, the development of new and improved catalysts for the synthesis of bio-based chemicals is one of the major scientific challenges for industry and academia. Our specific application in this project will involve the use of carbon dioxide to produce chemical and liquid fuels via hydrogenation. The development of a new generation of trimetallic nanoparticle-based nanocatalysts is required, which will lead to a transformative breakthrough in this important field. The developments envisaged in theory, materials synthesis and characterisation will also in the longer term aid the modelling and production of nanoparticles relevant to areas such as healthcare, in the form of nanomedicine and drug delivery, and the formulation of everyday products such as sunscreen lotions, toothpaste, cosmetics and paints, to name just a few potential realms of application. The project will directly benefit the UK's world-leading supply chain in catalyst manufacture and use, as well as underpin the wider development of a more resilient UK supply chain in chemicals/materials, a major goal for the UK's Chemistry Growth Partnership (CGP) with a targeted supply chain Gross Value-Added growth of £35bn from 2015 to 2030. Additional benefits will arise from achieving chemical processes with greater atom and energy efficiency, helping deliver BEIS and CGP goals for low-carbon manufacture through improved efficiency. The project will also deliver highly trained researchers in this exciting new area.

In addition to publishing high impact, open access research papers, the team will target presentations at international conferences and workshops. Public engagement and outreach activities will be a strong component of our impact strategy and will include participation at major science festivals such as the Annual British Science Festival, the Royal Society Summer Science Exhibition, the national Big Bang Fair and the Cheltenham Science Festival. A website will be set up for the project and social media will also be used to highlight our major results.