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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Hernandez-Tamargo CE (2017) Periodic modeling of zeolite Ti-LTA. in The Journal of chemical physics

Description A first meeting of all partners was held in South Africa in January 2016. Collaborative research projects had been set up and SA students were identified to visit the UK and vice versa.
During 2016-2019, 20 PhD student exchange visits have taken place by both UK and SA partners. South African institutions sending students to the UK were the University of Limpopo, the University of Cape Town and Northwest University, which was a new partner resulting from this programme. UK universities either hosting the SA students and/or sending PhD students to South Africa were Cardiff University, University College London and the University of Southampton, as well as the UK Catalysis Hub at Harwell. In addition, Johnson Matthey SA has hosted UK students and facilitated some of their sponsored SA students to visit the UK.
Towards the end of the grant, a student-led workshop was held in Northwest University, South Africa, for all PhD students who had benefitted from the exchange programme, to present the collaborative work carried out during their research exchanges and to network with other students, more established researchers, industrial partners and colleagues from the SA Centre for Scientific and Industrial Research.
Exploitation Route A number of papers have already been published as a result from the 2016-2019 exchange visits. A number of publications are currently in preparation by the students for publication in a theme issue by the South African Journal of Chemistry. Bundling together a number of publications from this programme will give a higher profile to the outcomes and may help in obtaining future funding from research councils or industry.
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. The latter students were also invited and presented at the final workshop in NWU, South Africa.
Sectors Chemicals,Energy,Environment

Description Findings from computational research carried out by a UK exchange student, working with Johnson Matthey in South Africa, has been taken up by Johnson Matthey for the development of their fuel cell materials. However, after examination, JM decided not to go ahead with protecting any IP on the newly predicted materials, until they have carried out synthesis and further testing.
First Year Of Impact 2019
Sector Chemicals,Energy
Title DFT+U Study of the electronic, magnetic and mechanical properties of Co, CoO, and Co3O4 
Description Cobalt nanoparticles play an important role as a catalyst in the Fischer-Tropsch synthesis. During the reaction process, cobalt nanoparticles can become oxidised leading to the formation of two phases: CoO rock-salt and Co3O4 cubic spinel. It is therefore important to develop a fundamental description, at the atomic scale, of cobalt and its oxide phases which we have done here using density functional theory with the Dudarev approach to account for the on-site Coulomb interactions (DFT+U). We have explored different Ueff values, ranging from 0 to 5 eV, and found that Ueff = 3.0 eV describes most appropriately the mechanical properties, as well as the electronic and magnetic structures of Co, CoO, and Co3O4. The data described here are: 1- Calculated lattice parameters (c/a) for Co and (a) for the cubic cells of CoO and Co3O4 for different U values. 2- The calculated bulk modulus for different U values for Co, CoO, and Co3O4. 3- The magnetic moment per Co atom and band gap as a function of the U parameter for Co, CoO, and Co3O4. 4- The percent error of the unit cell, bulk modulus, magnetic moment, and band gap, as a function of the U parameter for Co, CoO, and Co3O4 5- The Electronic density of states (DOS) of Co, CoO, and Co3O4 6- The elastic constants (in GPa) of the three materials Co, CoO and Co3O4 
Type Of Material Database/Collection of data 
Year Produced 2018 
Provided To Others? Yes  
Title Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1-xMn2O4 spinel (0.000 < x < 0.375) - data 
Description The ethylene carbonate (EC) adsorption on the spinel LiMn2O4 {001}, {011} and {111} surfaces has been studied using density functional theory (DFT) calculations. Spinel LiMn2O4 is a promising cathode material that has a 3D structure that allows the reversible Li+ diffusion during charge/discharge processes. This work involves studying the charge transfers from the major LiMn2O4 surfaces to the EC molecule and the effect of EC adsorption on the particle morphologies. The data described here are ASCII files containing the vibrational modes, charge transfers, particle morphologies of the adsorbed surfaces before and after adsorption. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). 
Type Of Material Database/Collection of data 
Year Produced 2020 
Provided To Others? Yes  
Title Interaction of SO2 with the Platinum (001), (011) and (111) Surfaces: A DFT Study - data 
Description >Density functional theory (DFT) calculations were uasd with long-range dispersion corrections to study the interaction of SO2 with Pt (001), (011), and (111) surfaces. Platinum is a noble metal that is widely used for the electro-catalytic production of H2, which surface reactivity towards SO2 is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces with 4 layers, adsorption energy for SO2 on these surfaces, the thermodynamic effect of SO2 on Pt and the changes in Pt. The data described here are Excel files containing the data for the atomic charges and displacements for the pristine surfaces, as well as the SO2 adsorbed surfaces. Benchmarking results with the pristine 6- and 8 layered surfaces and the adsorption of SO2 on these surfaces. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). 
Type Of Material Database/Collection of data 
Year Produced 2020 
Provided To Others? Yes  
Title Mixing thermodynamics and electronic structure of the Pt1??Ni? (0 = x = 1) bimetallic alloy 
Description The Pt1-xNix solid solution has been investigated using density functional theory (DFT) calculations. Pt-based bimetallic alloys are currently used as alternative bifunctional electrode materials for the electro-catalytic oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) underpinning the technology required for regenerative fuel cells. The work involved studying the mixing thermodynamics and electronic structure of the solid solution with Pt and Ni as end members. The data described here are ASCII files containing the data for the configurational entropy and the mixing enthalpy as function of composition; the probability distribution of energies for the equilibrium composition at room temperature and for the fully disordered system; the density of states for the end members of the solid solution; as well as the electronic band structure along the atomic charges and magnetic moments for the two major configurations of the equilibrium composition. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
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
Description Early Career Researchers workshop 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Student-led conference held at Northwest University in South Africa, one of the new partners resulting from the grant. All participants of the programme had been invited and all exchange students attended and all partners were represented by more senior researchers. In addition to presenting their work, it was a fantastic opportunity for all UK/SA students to network and consolidate the links they had built during their exchange visits. We held a session to consider future activities to ensure sustainability of the network between the academic and industrial partners grown through this programme. Colleagues from relevant SA industries, e.g. Johnson Matthey, participated, as well as the Council for Scientific and Industrial Research. The meeting was an excellent showcase of the added-value of the programme and the talented students soon to be available for employment. We also hope that it will have encouraged industrial participants to sponsor future PhD studentships within the network.
Year(s) Of Engagement Activity 2019