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

Lead Research Organisation: Cardiff University
Department Name: Chemistry


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.

Planned Impact

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.


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Description A first meeting of all partners was held in South Africa in January 2016. Collaborative research projects have been set up and SA students have been identified to visit the UK and vice versa.
During 2016, a number of PhD student exchange visits have taken place by both UK and SA partners. Further exchange visits have taken place in 2017, both by students from the UK visiting the University of Limpopo and the University of Cape Town in South Africa, and SA students visiting the UK at Cardiff University, Johnson Matthey Technology Centre and the UK Catalysis Hub at the Harwell Campus. A number of visits are planned for the remainder of 2018, including Cardiff University and University College London in the UK and new partners North-West University in South Africa.
Exploitation Route Two papers have already been published as a result from the exchange visits in 2016, and a number of publications are currently in preparation by the students on the 2017 visits.
A number of students on the programme have also participated in the RSC Faraday Discussion meeting, held in Cape Town in January 2017, where they have also interacted with students from Namibia, Botswana and Ghana, who are funded on a Royal Society DfID collaborative UK-Africa research programme.
Sectors Chemicals,Energy,Environment

Description Limpopo 
Organisation University of Limpopo
Department School of Medicine
Country South Africa 
Sector Academic/University 
PI Contribution Collaboration on modelling minerals and energy materials, such as battery materials. One of my postdocs has spent 3 months in Limpopo, having been awarded a UK Postdoctoral fellowship by the SA National Research Foundation, helping to supervise 2 of their PhD students. Two of my PhD students have spent time in Limpopo to carry out collaborative research.
Collaborator Contribution Professor Phuti Ngoepe is the SA PI on the ESRC Newton award and coordinates the SA side of the exchange and collaboration programme. A number of PhD students have been engaged in collaborative research with my research group and will be visiting Cardiff later this year.
Impact Student exchanges: 1 PDRA and 2 PhD students from UK to SA
Start Year 2016
Description North-West University SA 
Organisation North-West University
Country South Africa 
Sector Academic/University 
PI Contribution New collaboration with Professor Cornie Van Sittard at Northwest University in South Africa. Direct result of ESRC UK-SA PhD partnership grant. We have hosted PhD students from Northwest University to learn computational catalysis techniques and carry out collaborative research.
Collaborator Contribution SA partners have provided experimental information on catalytic processes of importance to SA industry and they have sent PhD students to the UK to learn computational techniques and carry out collaborative research.
Impact No outputs as yet, but publications are in preparation
Start Year 2017
Description University of Cape Town 
Organisation University of Cape Town
Department Centre for Infectious Disease Epidemiology and Research
Country South Africa 
Sector Academic/University 
PI Contribution Collaboration on catalytic properties of cobalt materials, linking our computational research with their experimental investigations. Exchange of students and joint Royal Society award.
Collaborator Contribution Collaboration on catalytic properties of cobalt materials, linking our computational research with their experimental investigations. Exchange of students and joint Royal Society award.
Impact Student exchange: One student from UCT has visited Cardiff University and will return in the spring of 2017. One Cardiff student has visited UCT in January 2017.
Start Year 2016