Computational Catalysis: a sustainable UK-South Africa partnership in high performance computing

This PhD partnering programme will create a collaboration between two academic institutions, Cardiff University in the UK and the University of Limpopo in South Africa, in a scientific area which is of economic importance to both countries. Catalysis is the lynchpin of a large number of industrial processes, which are instrumental in maintaining global wealth and health, as well as playing a key role in developing processes that are both environmentally and economically sustainable. South Africa is heavily dependent on the catalytic industry, particularly for the provision of its energy resources, whereas catalysis is key in the chemicals industry which is still an important player in the UK economy.
The project will use computational tools to investigate fundamental properties of the catalytic materials and processes, which determine their efficacy but are not feasible to be probed with experimental techniques. Computation in the materials sciences has been recognised by the USA and EU to help speed up the route from discovery to market and is particularly beneficial when used in synergy with experiment.
The use of high performance computing resources in both South Africa and the UK is a major part of this Partnering Programme and a strategic link between the national facilities in South Africa (CHPC) and Wales (HPC Wales) will be one of the long-term outcomes of this project, which will help to make the research partnerships sustainable in the future. In addition, it will help the strategic programmes of both CHPC, whose mission it is to engage with other African countries, and the Welsh Government and Cardiff University in their research capacity building visions for sub-Saharan Africa. With a strategic partnership between CHPC and HPC Wales, universities in other African countries will be able to join and benefit from the expertise and HPC facilities available through a growing Wales-Africa HPC network.

The research outcomes of this PhD Partnering programme in Computational Catalysis will undoubtedly have major impact on:
* Society, by developing science and technology to improve our quality of life;
* The UK and SA economies, through the discovery and design - in partnership with a leading catalyst manufacturing company - of new and improved catalytic materials and processes for topical applications in, e.g., energy, manufacturing and healthcare. Furthermore, the programme will help the provision of trained manpower to industry and academia;
* The global knowledge base, as significant advances in functional materials development, computational methods and leading-edge experimental techniques will be delivered;
* People, in particular the PhD exchange students, the academics and external partners, through the skills acquired, research outcomes obtained and disseminated, and the lasting international networks and strategic partnerships built up between the UK and SA staff and students in the academic institutions, the industry partner(s) and the High Performance Computing centres in both countries.

Catalysis is a major industrial process in both the UK and SA and the partnership from the outset of the programme with global catalyst manufacturer Johnson Matthey will ensure that knowledge exchange and any exploitation of research outcomes will be rapid and smooth. Both UK and SA PI have experience of working closely with industry on topical research of relevance to the industrial partner, and the close link in this Partnering Programme between computational and experimental research and between academic and industrial scientists, is optimum for a rapid valorisation of the research to obtain maximum impact.