de Leeuw, Nora H.

Santos-Carballal, David

van Sittert, Cornelia G.C.E.

English

AJOL - African Journals Online

Africa-UK Partnership for the Computer-aided Developmentof Sustainable CatalystsDavid Santos-Carballala,b,* §, Cornelia G.C.E. van Sittertc and Nora H. de Leeuwa,baSchool of Chemistry, University of Leeds, Leeds LS2 9JT, UK.bSchool of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, UK.cLaboratory for Applied Molecular Modelling, North-West University, Private Bag X6001, Potchefstroom, 2520, South Africa.Collaboration is the cornerstone of modern science, driving thedevelopment of new knowledge, concepts, methodologies, andthought processes. The complementary expertise existing inSouth Africa, Ghana, Botswana, Namibia, and the UnitedKingdom has allowed the advancement in the field of sustain-able catalysis showcased in the thematic issue of the SouthAfrican Journal of Chemistry, to which this foreword is an intro-duction.Historically, the design, testing and characterization of thecatalyst structure and analysis of reactants, intermediates, andproducts, has been at the centre of catalysis science. However,the advent of computer modelling has underpinned the predic-tive simulation of the geometries and properties of catalysts andtheir interaction with reactants, intermediates, and products.The inspection and assessment of simulated catalytic pathwaysand the effect of a range of environmental conditions havebecome an almost routine task in modern catalysis research,thereby supporting and complementing experiments. Themodelling of various reaction mechanisms and the calculation oftheir kinetic and thermodynamic energy profiles has led to anew and realistic description of catalytic processes.The rapid progress of the computer-aided development ofsustainable catalysts has been facilitated by innovative and accu-rate theoretical concepts and their implementation into a varietyof software codes. The application of these computational toolsto simulate complex systems and realistic problems have beendriven by constantly expanding computational capacity. Mostof the papers in this theme issue have used the South AfricaNational Centre for High Performance Computing (CHPC), theCardiff University HPC systems, the pan-Wales network ofcomputer clusters HPC Wales or its successor SupercomputingWales (SCW), hosted by Cardiff University.The articles in this theme issue exemplify many of the majorchallenges in the contemporary computer-aided developmentof catalysts and materials for sustainable energy. The topicalsimulation of the lithium intercalation voltage in spinel-struc-tured materials is explored in the paper by Malatji et al.1 Incontrast, key issues in the development of computationalmodels to describe cobalt and its oxide phases are addressed inthe article of Cadi-Essadek et al.2 The paper of Phaahla et al.3examines the phase transition in titanium nanoclusters usingdynamic simulation methods, and the challenges in extrapolat-ing binding energies to alkaline earth metal oxides are investi-gated by Escher et al.4 In the contribution of Botchwaya et al.,5density functional theory calculations are used to model thesurface and catalytic properties of zeolites. On the other hand,Meerholz et al.6 deployed atomistic simulations based on inter-atomic potentials to provide new insight into the thermodynam-ics and structure of the atomic distribution in metal alloysurfaces. Nyeptesi et al.7 have exploited in situ monitoringtechniques to study the carbonate-catalyzed transesterificationof sunflower oil for biodiesel production, whereas the hydroge-nation of sorbic acid using Pd- and Ni-based complexes as cata-lysts is illustrated in the work of Olaoyea et al.8 Finally, the articleof Ungerer et al.9 demonstrates the key importance of thecompetitive adsorption of water and sulfur oxide on platinumsurfaces, while Peck et al.10 examined the significance of theadsorption of hydrogen and oxygen on the surfaces of transitionmetals with varying magnetic ordering.The science reported in this volume celebrates the success oftwo collaborative research consortia between scientists in theUK and several African countries. Both the Newton PhDexchange programme ‘Computational Catalysis: a sustainableUK-South Africa partnership in high performance computing’,funded jointly by the SA National Research Foundation and theUK Economic and Social Research Council (ESRC: grant numberES/N013867/1), and the ‘New materials for a sustainable energyfuture’ programme, funded by the UK Department for Interna-tional Development (DFID) under the Royal Society AfricaCapacity Building Initiative, have enabled the collaborativework presented in this special issue. One of the highlights ofthese international research programmes was the conferenceattended by the combined consortia on the PotchefstroomCampus of North-West University in April 2019, where theresearchers had the opportunity to present the work publishedhere and discuss future collaborations.Finally, we are grateful to the South African Journal of Chemistryfor their support of this theme issue. We hope that it illustratesthe range and impact of the Africa-UK partnership for thecomputer-aided development of sustainable catalysts.§ORCID iDsD. Santos-Carballal: orcid.org/0000-0002-3199-9588C.G.C.E. van Sittert: orcid.org/0000-0001-5786-5409N.H. de Leeuw: orcid.org/0000-0002-8271-0545References1 K.T. Malatji, D. Santos-Carballal, U. Terranova, P.E. Ngoepe and N.H.de Leeuw, Controlling the lithium intercalation voltage in theLi(Mn1-xNix)2O4 spinel via tuning of the Ni concentration: a DensityFunctional Theory study, S. Afr. J. Chem., 2021, 74 (Special Edition),3–7.2 A. Cadi-Essadek, A. Roldan, D. Santos-Carballal, P.E. Ngoepe, M.Claeys and N.H. de Leeuw, DFT+U Study of the electronic, mag-netic, and mechanical properties of Co, CoO, and Co3O4, S. Afr. J.Chem., 2021, 74 (Special Edition), 8–16.3 T.M. Phaahla, A.A. Sokol, C. R. A. Catlow, S.M. Woodley, P.E. Ngoepeand H.R. Chauke, The thermal agitated phase transitions on the Ti32nanocluster: a molecular dynamics simulation study, S. Afr. J. Chem.,2021, 74 (Special Edition), 17–22.4 S.G.E.T. Escher, H.D. Duncan, A.A. Sokol and S.M. Woodley,Approaching bulk from the nanoscale: extrapolation of bindingenergy from rock salt cuts of alkaline earth metal oxides, S. Afr. J.Chem., 2021, 74 (Special Edition), 23–29.SPECIAL EDITION: Africa–UK Partnership for the Computer-aided Development of Sustainable Catalysts 1PREFACE: D. Santos-Carballal, C.G.C.E. van Sittert and N.H de Leeuw,S. Afr. J. Chem., 2021, Volume 74 (Special Edition), 1–2,<https://journals.sabinet.co.za/content/journal/chem/>.* To whom correspondence should be addressed.E-mail: d.santos-carballal@leeds.ac.ukISSN 0379-4350 Online / ©2021 South African Chemical Institute / http://saci.co.za/journalDOI: https://doi.org/10.17159/0379-4350/2021/v74a15 C.H. Botchway, R. Tia, E. Adei, N.Y. Dzade and N.H. de Leeuw,H-FER-catalyzed conversion of methanol to ethanol and dimethylether: a first-principles DFT study, S. Afr. J. Chem., 2021, 74 (SpecialEdition), 30–35.6 K. Meerholz, D. Santos-Carballal, U. Terranova, A. Falch, C.G.C.E.van Sittert and N.H. de Leeuw, Thermodynamics of the atomic distri-bution in Pt3Pd2 and Pt2Pd3 and their corresponding (111) surfaces,S. Afr. J. Chem., 2021, 74 (Special Edition), 36–41.7 M. Nyepetsia, F. Mbaiwa, O.A. Oyetunji, N.Y. Dzade and N.H. deLeeuw, The carbonate-catalyzed transesterification of sunflower oilfor biodiesel production: in situ monitoring and Density FunctionalTheory calculations, S. Afr. J. Chem., 2021, 74 (Special Edition), 42–49.8 O.E. Olaoye, O. Oyetunji, B.C.E. Makhubela, A. Muyaneza, G. Kumarand J. Darkwa, Catalytic hydrogenation of sorbic acid using pyra-zolyl palladium(II) and nickel(II) complexes as precatalysts, S. Afr. J.Chem., 2021, 74 (Special Edition), 50–56.9 M.J. Ungerer, D. Santos-Carballal, C.G.C.E. van Sittert and N.H. deLeeuw, Competitive adsorption of H2O and SO2 on catalytic plati-num surfaces: a Density Functional Theory study, S. Afr. J. Chem.,2021, 74 (Special Edition), 57–68.10 M.A. Peck, D. Santos-Carballal, N.H. de Leeuw and M. Claeys, Den-sity Functional Theory study of the adsorption of oxygen and hydro-gen on 3d transition metal surfaces with varying magnetic ordering,S. Afr. J. Chem., 2021, 74 (Special Edition), 69–72.SPECIAL EDITION: Africa–UK Partnership for the Computer-aided Development of Sustainable Catalysts 2PREFACE: D. Santos-Carballal, C.G.C.E. van Sittert and N.H de Leeuw,S. Afr. J. Chem., 2021, Volume 74 (Special Edition), 1–2,<https://journals.sabinet.co.za/content/journal/chem/>.

Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts

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Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts

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