About

The Royal Society-Department for International Development (RS-DFID) Africa Capacity Building Initiative is a programme to develop collaborative research consortia between scientists in sub-Saharan Africa and scientists in the UK. Thus, a research and training grant of £1, 243, 000 was awarded to a consortium of four research groups in December 2014. The consortium is led by UK principal investigator Professor Nora de Leeuw of Cardiff University (CU), and three African partner research groups led by Professor Evans Adei of the Kwame Nkrumah University of Science and Technology (KNUST), Kumasi, Ghana, Professor Olayinka Oyetunji of the University of Botswana (UB) and Dr. Veikko Uahengo of the University of Namibia (UNAM).

The title of the programme is “New Materials for a Sustainable Energy Future: Linking Prix Cuivre with Experiment” and aims to develop and employ state-of-the-art computational techniques and synthesis/characterisation methods to design and optimise new catalysts and semi-conductor materials for renewable energy applications. The larger research theme concentrates on two major areas of sustainable energy research:

i. Development of benign catalysts for the conversion of biomass from waste to fuels and chemicals;

ii. Development of novel efficient solar cell materials

This partnership promises to provide the necessary synergy between computation and experiment to achieve the ambitious research aims and deliver a high-quality cross-disciplinary training programme in material science and simulation techniques relevant to renewable energy applications.

Project Description

This project is a UK-Africa collaborative research and training initiative aimed at developing and employing state-of-the-art computational techniques and synthesis/characterisation methods to design and optimise new catalysts and organic semi-conductors for renewable energy applications. The research will address two related project areas:

(i) development of novel catalysts for the conversion of biomass to fuel and/or chemical feedstock; and

(ii) synthesis of copper/zinc-based thin films for solar cells

This partnership between Cardiff University (CU), the Kwame Nkrumah University of Science and Technology (KNUST) in Ghana and the Universities of Botswana (UB) and University of Namibia (UNAM) in Namibia, promises to provide the necessary synergy between computation and experiment to achieve the ambitious research aims and deliver a high-quality cross-disciplinary training programme in materials science and simulation techniques relevant to renewable energy applications.

Research Programme

The project aims to harness the power of predictive computer modelling in a synergistic programme with experiment to design and develop new materials for the production of sustainable (solar) fuels or chemical feedstock. The project will focus on three promising classes of materials:

(i) Homogeneous transition-metal catalysts for hydrogenation and functionalisation of biomass components, e.g. lignin, for applications as biofuels, in energy storage materials and as source of chemical feedstock.’

(ii) Copper/zinc-based thin films for solar cells

(iii) Micro- or meso-porous materials for the sorption and conversion of biomass, where we will identify optimum architectures for reactants and products and design active sites within the porous structures to facilitate catalytic conversion to fuels or chemicals;

Teams and Expertise

Investigators

Principal Investigators


Professor Nora H. de Leeuw


Professor Evans Adei


Professor Olayinka Oyetunji


Dr. Veikko Uahengo

Team Members

UK Team-CU

Professor Nora de Leeuw CChem FRSC


BSc (Hons) 1st class (Open), PhD (Bath)
Cardiff University, Main Building, Park Place, Cardiff CF10 3AT
Pro Vice-Chancellor (International & Europe)
Professor, Computational Materials Science, Department of Chemistry
Email: deLeeuwN@cardiff.ac.uk

Research experience
Development and application of computational techniques to research in heterogeneous catalysis; biomaterials (hard and soft tissue); and mineralogy
Professor de Leeuw is the Principal Investigator and has responsibility for the entire programme, including finances and management of the training and research programme. She also shares the supervision of the computational students on the programme, particularly in the areas of catalysis (KNUST, UB) and doped copper-based solar materials (CU, UNAM), and together with colleagues she will design and deliver the training programme, where her experience in supervising research students and directing a Centre for Doctoral Training will be highly relevant.

Professor Richard Catlow FRS


BA (Hons) 1st class, MA, DPhil (Oxford)
Professor of Chemistry, UCL, UK
Professor of Catalytic and Computational Chemistry, Cardiff Catalysis Institute/School of Chemistry, Cardiff University, UK
Email: c.r.a.catlow@ucl.ac.uk

Research experience
Computational materials chemistry and facilities-based research (synchrotron, neutron diffraction), focused on oxide surface chemistry, zeolites and homogeneous and heterogeneous catalysts.
Professor Catlow co-supervises students on the modelling of homogeneous catalysis (UB and KNUST) and zeolites (KNUST, AAU) and help deliver the training activities at the African partner institutions. His 15-year experience of heading a Royal Society-NRF capacity building programme on Materials Modelling in South Africa is being brought to bear in the current project.

Dr. Nelson Yaw Dzade


Research experience
Dr. Dzade has extensive experience in the fields of surface science, catalysis and computational materials chemistry. His research activities are focused on employing the state-of-the-art computer simulations and modelling techniques based on the Density Functional Theory (DFT) to (a) Design and predict new materials with tailored and improved functionalities, (b) Describe interface phenomena including adsorption, surface chemical reactions, and heterogeneous catalysis, and © Obtain information about the atomic structure and electronic states that may be hard to access experimentally. Recently, his research activities are focused on Computer-aided design of iron-sulfide nanocatalysts for the solar-driven conversion of CO2 to fuels.

M.Sc. (AUST), Ph.D. (UCL), Post-Doctoral Researcher (Utrecht University).
Email: N.Y.Dzade@uu.nl

Dr Alberto Roldan Martinez


Research experience
Dr Roldan’s research is aimed at understanding the dynamism of surface processes that underlie phenomena such as catalysis and corrosion. His group employs a range of computational tools to model physical and chemical properties of these systems regarding the experimental synthetic and working conditions. The use of micro-kinetic models allows them to approach specific conditions including the optimization of the catalyst structure and working conditions improving yields, selectivity of the catalyst as well as controlling sintering effects.

M.Sc. (BA-Spain), Ph.D. (UR-Spain), Research Associate (UCL), Research Fellow (CU-UK)
Email: roldanmartineza@cardiff.ac.uk

Project Manager

Qamreen Parker

Address: Room 1.77A School of Chemistry, Cardiff University, Main Building Park Place, Cardiff CF10 3AT
Email: ParkerQ@cardiff.ac.uk
© Copyright 2017. All rights reserved

Ghana Team-KNUST

Professor Evans Adei


Research experience
Development and application of computational chemistry techniques, particularly ab initio and density functional theory methods, to study organic and organo-metallic reaction mechanisms.
Prof. Adei is the leader of the Ghana team and is responsible for the research and training programme of this project for the Ghana wing. He has primary supervision of the students on the modelling of homogeneous catalysis. His experience as the head of the computational and theoretical chemistry centre at KNUST, and co-I of the Royal Society - Leverhulme project on Molecular Modeling for Energy Efficiency will be very relevant.

BSc (Hons), M.Phil. (KNUST), PhD (UCI)
Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana
Head, Computational and Theoretical Chemistry Centre, KNUST, Kumasi, Ghana
Professor, Department of Chemistry

Email: eadei@yahoo.com

Dr. Richard Tia



Research experience
Development and application of computational chemistry techniques, particularly ab initio and density functional theory methods, to study organic and organo-metallic reaction mechanisms.
Dr. Tia has expertise in the modelling of homogeneous catalysis and will co-supervise the KNUST student on modelling homogeneous catalysts for the partial hydrogenation of biofuels, which will be synthesised and tested by the UB student. He will also help deliver the computational training programme in KNUST.

BSc (Hons) 1st class, Ph.D.
Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana
Research Coordinator, Computational and Theoretical Chemistry Centre
Senior Lecturer, Department of Chemistry
Email: richtiagh@yahoo.com

Dr. Peter Amoako-Yirenkyi


BSc (Hons), Ph.D. (KNUST)
Lecturer in Mathematics, KNUST; Ghana; Scientific Associate, European Organization for Nuclear Research (CERN), Geneva, Switzerland.

Research experience
Computer Vision, Scientific computing and industrial modelling; Fractional Differential Equations, Reservoir Simulation, Gait and Fingerprint Recognition, Wavelets, Sparse representations in Redundant Dictionaries, Grid and Volunteer Computing; Computational linguistics, Distributed Ranking algorithms and Clustering Search Results.
Dr. Amoako-Yirenkyi has extensive experience in scientific computing. He provides HPC training and technical support for the computational research.

Botswana Team-UB

Professor Olayinka A Oyetunji

BSc (Hons), MSc, PhD (Ife)
UB Chemistry Department, P/Bag UB 00704, Gaborone.
Email:oyetunji@mopipi.ub.bw

Research experience
Inorganic Reaction Mechanisms with a focus on kinetic studies of substitution and redox properties of transition metal complexes; Inorganic Synthesis with interest in catalysis and complexes of different biological activities.
Oyetunji is the team leader at UB and coordinates all areas involving kinetic and mechanistic studies inthe project. He supervises the UB student along with other co-supervisors from UB and UCL. He also coordinates regular links with partners from other universities in the consortium.

Dr. Gopendra Kumar

BSc (Hons), MSc, PhD
UB Chemistry Department, P/Bag UB 00704, Gaborone
Email: kumarg@mopipi.ub.bw

Research experience
Synthesis and characterization of transition metal complexes formed with nitrogen containing amino acids with an emphasis on the elucidation of their structures and possible catalytic properties.
Kumar is involved in the synthesis and characterization of transition metal complexes formed with nitrogen containing amino acids that can be used in the design of new catalysts.

Dr. Foster Mbaiwa

BSc, MPhil (UB); MA, PhD (Wash. Uni, St Louis)
Botswana International University of Science & Technology, Gaborone.
Email: mbaiwaf@biust.ac.bw

Research experience
Photoelectron Spectroscopy and Velocity Map Imaging involving characterization of photoelectrons photo-detached from cluster anions. Computational Chemistry (ab initio calculations) including the characterization (geometry optimizations, excited states, interaction energy decompositions) of anionic and neutral cluster molecules.
Mbaiwa’s involvement will possibly include preliminary computational studies of possible catalyst structures (global minimum geometry searches). Also molecular dynamics calculations may be done which may help in determining the mechanisms of catalytic conversions. His limited experience in this area will be enhanced with links with other partners with well-developed computational facilities.

Professor James Darkwa

BSc (KNUST), PhD (New Brunswick)
Centre for Materials Science
Botswana Institute for Technology Research and Innovation, Gaborone
Email: jdarkwa@bitri.co.bw

Research experience
Developing efficient nitrogen- and phosphorus-based metal complexes as catalysts for olefins to plastics and other products from renewable plant sources.
Development of metal-drugs from ruthenium, platinum and gold complexes as potential anti-cancer, antimalarial and anti-HIV agents.
James coordinates the synthesis and characterization of homogeneous catalysts as well as the actual hydrogenation reactions. He also be co-supervises of the UB PhD student.

Dr. Apollinaire Munyaneza

BSc, MSc, PhD
UB Chemistry Department, P/Bag UB 00704, Gaborone
Email: apollinaire.munyaneza@mopipi.ub.bw

Research experience
Synthesis, characterization and the use of organometallic complexes in homogeneous catalysis with particular interest in complexes of transition metals such as nickel and palladium with nitrogen donor ligands (pyrazolyl derivatives. Applications comprise the catalysis of polymerization reactions of olefins as well as hydrogenation reactions of Fatty acids Methyl Esters (FAMEs).
Munyaneza coordinates the synthesis and characterization of homogeneous catalysts as well as the actual hydrogenation reactions. He also be co-supervises of the UB PhD student.

Namibia Team-UNAM

Dr. Veikko Uahengo

BSc – UNAM, 1998
MSc in Inorganic Chemistry Wuhan University, China, 2007 PhD in Inorganic Chemistry, Wuhan University, China, 2012/2013
Email: vuahengo@unam.na
Phone: +264 61 206 3465

Research experience
I. Chemosensors
II. Solar materials
III. Li-ion cathode materials: Lithium ion battery cathode materials. Li-ion cathode materials are currently leading research activities around the world in the quest of solving energy storage problem.
Research focus is on new solar materials (solid state & dye sensitized cells) using readily available raw materials. This area is mainly focused on new solar materials (3rd generation) using simple and affordable classical methods of organic and inorganic dye sensitizers, as well as using metal oxides (semiconductors). In semiconductors, we are focusing on doping of CuO and Cu2O as well as other metal oxide models (such as Mn and Zn), to tune the band gap to have them complementing in the visible light region. Application is focused both in solar panel materials, solar water heating systems and water splitting for Hydrogen gas production as a storage tool for harvested solar energy.

Dr. Daniel Likius Shipwiisho

Ph.D (Chemical Engineering) (2010-2013).
M.Sc. (Inorganic Chemistry) University of Namibia, Windhoek, Namibia. (2007-2008)
B.Sc. (Chemistry and Cell and Molecular Biology, University of Namibia, Windhoek, Namibia. (2001-2005)
Email: daniels@unam.na

Research experience
Synthesis the metal complexes using molecular precursor method, fabricate metal oxide thin fims such as TiO2, Cu2O ZrO2, Doping of metal oxide matrix (semiconductors), Nanotechnology, Photovoltaic (Solar energy), Water-heating Evacuated tube, Water Purification systems, Material Science; Analytical Chemistry, Antimalaria , Deodorants, body lotions; Photocatalyst, Photocurrent, Electrical Conductivities of insulators using conductive nanoparticles, Plasmonic properties.
Characterization techniques: XRD, TEM, FE-SEM, EDX, XPS, DRS, UV/VIS, NMR, IR, TG/DTA, NMR

SA Team- UJ

Professor James Darkwa

B.Sc.(KNUST), Ph.D. (New Brunswick)
Centre for Materials Science, Botswana Institute for Technology Research and Innovation, Gaborone.
Department of Chemistry, University of Johannesburg, South Africa
Inorganic Chemistry - Organometallic Chemistry
mail: jdarkwa@bitri.co.bw

Research interests and experience
James’s research work as an organometallic chemist focuses on:
(a) Developing efficient nitrogen- and phosphorus-based metal complexes as catalysts for olefin to plastics and other products from conventional petrochemical sources and from renewable plant sources.
(b) Development of metallo-drugs from ruthenium, platinum and gold complexes as potential anticancer, antimalarial and anti-HIV agents.

Dr. Banothile Makhubela


B.Sc. (Zululand), B.Sc. Hons, M.Sc., Ph.D. (Cape Town)
Department of Chemistry, University of Johannesburg, South Africa.
Organometallic chemistry with applications in catalysis, medicine and nanomaterials
Email: bmakhubela@uj.ac.za

Research experience
Banothile has a keen interest in developing organometallic complexes and nano-catalysts to effect the catalytic transformation of renewable bio-derived feedstock to valuable chemicals, fuels/fuel additives and smart materials in a manner consistent with green chemistry principles.
She is a Scifinder Future Leader in Chemistry and German Academic Exchange (

Students

Cardiff University

Aleksandar Živković

Email : zivkovica@cardiff.ac.uk
Major/Degree: Master of Education in Physics and Computer Science, University J.J. Strossmayer
BSc: University J.J. Strossmayer, Department of Physics, Osijek (Croatia)
Project Title: Enhancement of copper oxide based solar cells

Ghana

Paul Owusu Akomeah



Email : akomeah98@gmail.com
Major/Degree: Molecular and Materials Modeling
BSc: BSc. (Chemistry), 2014, KNUST

Project Title: Homogeneous Transition Metal Catalysts for the Selective Partial Hydrogenation of Biofuels.

Paul: I obtained my Bachelor’s degree in Chemistry in 2014 from the Kwame Nkrumah University of Science and Technology (KNUST), Kumasi-Ghana. I am currently enrolled in KNUST as a postgraduate student in the area of Molecular and Materials modeling focusing on Computational studies on Homogeneous Transition Metal Catalysts for Renewable Energy generation. I also have a pet research interest in Theoretical and Applied Organic Spectroscopy (GC-MS, IR and NMR). I enjoy playing football as well as watching athletics and football during my leisure times.

Mary Chukwufunaiya Mensah



Email:ajuablak@yahoo.com
Major/Degree: Computational Chemistry
BSc: BSc. (Chemistry), 2014, KNUST

Project Title: Homogeneous Transition Metal Catalysts for the Selective Hydrogenolysis of Aryl ethers for Applications in the Selective Depolymerization and Utilization of Lignin

Mary: Mary Chukwufunaiya Mensah. Obtained a BSc in chemistry from Kwame Nkurumah University of science and technology in 2014. Currently enrolled as a postgraduate student in the computational chemistry laboratory of the department of chemistry, KNUST, under the supervision of Prof. Evans Adei and Dr. Richard Tia. Current research is on “computational studies on homogenous catalyzed cleavage of lignin for the generation of biofuel and fine chemicals.” Would love to continue in research especially in the field of renewable energy and maybe do some lecturing particularly in the area of physical chemistry.

Cecil Humphrey Botchway



Email: cecilhbotchway@outlook.com
Major/Degree: Computational chemistry/ Material Science.
BSc: BSc. (Chemistry), 2013, KNUST

Project Title: Mechanistic study of ethanol conversion to hydrocarbons over zeolites perlialite and ferrierite.

Cecil: Cecil WAS awarded a BSc degree in chemistry in June 2013. His work in theoretical chemistry has given him some experience in employing powerful computational techniques to better understand and improve current applications of zeolites as catalysts for renewable energy fuels.

Botswana

Oluwasegun Emmanuel

Email : segun.olaoye@yahoo.com
Major/Degree: Chemistry, Obafemi Awolowo University, Nigeria
BS: Chemistry, Obafemi Awolowo University, Nigeria

Bio: Oluwasegun Emmanuel Olaoye, born in Lagos, Nigeria, is a PhD candidate with particular interests in Catalysis, Solutions Thermodynamics, Dye-Surfactants Interactions and Solution Kinetics. He holds a Bachelor’s degree in Chemistry from Obafemi Awolowo University, Nigeria and a Master’s degree in chemistry from this same University. Before commencing his PhD programme at the University of Botswana, Gaborone, he had worked as a Teaching Assistant and Research Assistant at Obafemi Awolowo University, Nigeria. There, he was able to investigate the molecular interactions of mixed surfactants systems and kinetic study of the effect of a bleach activator on the fading of triphenyl methane dyes.

He is presently working on catalysts design for the partial hydrogenation of highly unsaturated bio-fuels.

Maipelo Nyepetsi

Bio: Maipelo Nyepetsi is a PhD student at the Botswana International University of Science and Technology (BIUST) under the supervision of Dr. F. Mbaiwa and Prof. O. A. Oyetunji working on the production and characterisation of biodiesel from beef tallow using non-standard catalysts.

Maipelo did her Bed (Science) and MSc (Chemistry) at the University of Botswana. Her MSc thesis was on experimental and theoretical studies of the kinetics and thermodynamics of adsorption of surfactants onto mica and coal from water.

Namibia

Hilaria Hakwenye


Email : hhakwenye@unam.na
Major/Degree: PhD Inorganic Chemistry
BSc: Chemistry and Molecular & Physiological Biology, University of Namibia.
Project Title: Fabrication of Copper Oxide thin films using molecular precursor method (MPM).

Theopolina Amakali


Email : tthomas@unam.na

Bio: Theopolina is a PhD student at the University of Namibia working on fabrication and characterization of ZnO thin films with applications in solar cell technology,using the molecular precursor method. Her work is supervised by Dr Veikko Uahengo, Dr Daniel Likius and Prof. Edet F. Archibong.

Theopolina obtained her BSc degree from the University of Namibia in 2001 and MSc degree from the University of Cape Town in 2007. She has since worked as a lecturer in the department of Chemistry and Biochemistry at the University of Namibia and is now enrolled as a full time PhD student at the same institution.

Research Programme


New Materials for a Sustainable Energy Future: Linking Computation with Experiment

Finite fossil fuel reserves and the threat of climate change from rising carbon dioxide levels have put renewable energy firmly on the global agenda. Our collaborative research programme aims to train a cadre of African scientists in the use of state-of-the-art computer modelling and advanced experimental techniques to design, develop and optimise new materials for solar cells and energy storage devices and the production of low-carbon sustainable fuels or chemical feedstock

Introduction

Utilisation of carbon-rich fossil fuels based on coal, oil and natural gas has led over the last centuries to unprecedented technological advances and wide-spread prosperity. However, in the last decades the concentration of carbon dioxide in the atmosphere has risen from 280 ppm before the industrial revolution to 398 ppm in 2014, already well beyond the upper safety level of 350 ppm, and it is predicted to rise to around 570 ppm by the end of the century unless drastic measures are taken. The consequence of this anthropogenic increase in atmospheric CO2 is a rise in global temperatures and still fairly unpredictable climate changes. As such, it is widely accepted by the scientific community, as well as international policy makers, that global temperatures should remain within 2 0C of their 1990’s levels, and more sustainable energy sources are therefore required. However, whereas alternatives such as hydrogen, solar, nuclear and hydro-energy will be able to (partially) address our energy requirements, the pharmaceutical and chemical industries still require carbon sources to obtain the feedstock for most of their products.

Our project aims to harness the power of predictive computer modelling in a synergistic programme with experiment to design and develop new materials for sustainable energy provision. As any one alternative to fossil fuels is unlikely to provide for all of our – still growing – energy needs, we need to consider a number of renewable energy sources. Based on the complementary expertise of the 4 partners, our project will focus on:

(i) The utilisation of biomass for biofuels, chemicals and in energy storage applications and

(ii) synthesis of copper/zinc-based thin films for solar cells

The integrated computational and experimental approach applied to our research into polymer solar cells and biomass conversion is in accord with a number of international initiatives which realise the global and national importance of this approach in the Materials Sciences, as highlighted recently in a series of policy documents. For example, the US Materials Genome Initiative stresses that underpinning computational research, working in partnership with experiment and industry, is essential for a rapid pathway from product discovery through development to application and market, a sentiment that is echoed in the European Science Foundation’s Materials Science and Engineering Expert Committee position paper on Computational Techniques, Methods and Materials Design and also endorsed by the UK Engineering and Physical Sciences Research Council. Moreover, materials science research plays a key role within all of the eight Future Technologies, identified by UK Science Minister David Willetts to be essential in acquiring long-term sustainable economic growth.

Biomass Utilisation

Converting biomass – which could be residue from agricultural crops, purpose-grown drought-resistant plants that do not compete with food crops, or animal waste, e.g. tallow – into biofuel or chemicals to reduce our reliance on conventional carbon resources is an attractive option as it would provide the same types of fuels we currently obtain from fossil fuels, which hence are fully compatible with current automotive technology and industrial infra-structure. However, it is a major challenge for catalytic science as the conversion of biomass requires the transformation of complex mixtures of highly oxygenated compounds, which requires catalysts – homogeneous or heterogeneous – that are capable of operating under highly oxygenated and aqueous conditions. Moreover, a significant challenge facing the use of a biomass feedstock is that not only are we developing new chemistry to deal with the desired chemicals themselves, impurity concentrations and types are present in significantly different quantities than found in a fossil feedstock (e.g. Cl, P, S, alkali & alkali earths and trace transition metals). We therefore need to find new catalytically active materials that are also resilient to different poisons under reaction conditions. Whilst empirical progress is being made, a significant amount of basic science and research is required to develop the fundamental knowledge required to really identify the ‘best’ catalysts for converting biomass to chemicals, both for commodity and energy uses. Lignocellulose – the cheapest and most abundant source of biomass, which is a compound made up primarily of cellulose, hemicellulose and lignin – can be converted via three primary routes into intermediates on the pathway to biofuels: gasification into syn-gas, pyrolysis or liquefaction into bio-oils, and hydrolysis into sugars (and lignin).

In addition, high energy crops can be grown specifically for conversion into liquid vegetable oils to produce biodiesel, for example through transesterification. In view of the highly complex conversion routes required, the computer-aided discovery, design and optimisation of suitable catalysts will require us to pull together all of the diverse expertise available in our team to:

  1. Develop realistic models of the sugar-based cellulose (crystalline glucose polymer) and hemicellulose (amorphous multi-sugar polymer) structures, as well as the polyaromatic lignin compound, and their decomposition into smaller molecules and fractions;

  2. Design, synthesise and test homogeneous transition metal catalysts (i) for the hydrogenation of the resulting biomass components and calculation of the catalytic mechanism of their conversion to biofuel molecules. We will consider for example Lewis acid catalysts based on benign (Ca, Ti, Zn) metals and naturally occurring ligands (amino acids, sugars, etc.) where zinc-based structures have shown promise;

  3. Develop transition metal catalyst systems for the reduction of lignin and its functionalization to strongly anchor multivalent ions, for application in composite energy storage materials with enhanced capacitance and improved cyclic stability;

  4. Consider micro- or meso-porous framework materials, such as zeolites or aluminophosphates, with suitable catalytic centres for the sorption, activation and conversion. Here we can computationally design the framework structure to be highly structure-specific towards certain reactions by identifying optimum architectures of the porous structures for the capture and docking of the reactants, whereas we can design the catalytic sites on the (internal) surfaces for a high degree of selectivity and reactivity to facilitate the catalytic conversion.

Doped Copper-based Solar Cell Materials


Namibia has a thriving mining industry and is rich in copper deposits, but most of the ore is exported as raw material without in-country beneficiation, which would, however, add considerable value to the material and aid the economic development of Namibia. Another barrier to the rapid development of Namibia is the lack of reliable and sufficient energy supplies. However, the country is well suited to exploit solar energy, whether converting it directly to electricity or indirectly as a heat source in water heat evacuators. In both cases, materials are required with very specific properties for the absorption and reflectance of different regions of the solar radiation spectrum.

The project with UNAM therefore focuses on the development of copper oxide semi-conductors with band gaps in very specific regions. The experimental members of the UNAM team will synthesise copper and copper-oxide thin films and test them for their absorptive and reflective properties. The CU team, who have extensive experience of modelling semi-conductor materials, including copper oxides, will work in tandem with computational researchers in UNAM to carry out a modelling study alongside the experimental work. They will investigate how the film thickness affects the pure copper and copper-oxide systems, and how the band gap can be tuned by a judicious choice of dopant metals, such as Ni, Co, Fe, and Ti. Based on their calculations, the UNAM group will be able to incorporate the most promising dopants into the thin films, to optimise the efficiency of the copper-based solar cell materials.

Training Programme


New Materials for a Sustainable Energy Future: Linking Computation with Experiment

It is the vision of our Royal Society DFID Programme to provide a comprehensive doctoral training and research programme to: (i) Build research capacity in molecular modelling in the African partner institutions; (ii) Develop thriving and sustainable graduate programmes based on a collaborative effort between the applicants and their teams; and (iii) Create internationally acknowledged Centres of Excellence in each of the African institutions, built round the fields of solar energy production and storage, modelling energy materials and biofuel production.

Introduction

We have designed a comprehensive and varied training programme to be delivered primarily in the African partner universities for postgraduate students and staff, as well as visiting researchers from other universities in sub-Saharan Africa. Central to this capacity building programme is the emphasis on the integration of computer modelling and experiment in the research and training. Synergy between computation and experiment is important in all research, but particularly suitable and beneficial in the research on renewable energy materials carried out by our consortium. In addition to any taught courses the PhD students may have to take as part of their PhD programmes, which vary from institution to institution, plus individual research training to be provided by the project supervisors in CU, KNUST, UNAM and UB, the consortium partners together will also deliver a programme of cohort-wide training courses for staff and graduate students, including transferable and generic skills development as well as technical training. The partner teams as well as external participants will thus be able to benefit from the following research and training activities, which will be rotated between the three African partner sites to maximise participation:

(i) Technical training
(ii) Transferable and generic skills development
(iii) Accredited Project Management
(iv) Entrepreneurship and Exploitation
(v) Knowledge Exchange and Public Outreach
(vi) Responsible Innovation
(vii) Collaborative research in renewable energy topics

Outcomes

The Programme grant will establish an effective partnership to attain the following outcomes:

-Successful collaborative research program, closely linking computation to experiment and producing peer-reviewed publications and conference talks.

-Doctoral training of critical human resource with scientific research skills in the synthesis, simulation and characterisation of materials for renewable energy applications.

-Well-equipped research environment in African partner institutions for the successful development/application of research tools, and to act as foci for researchers in sub-Sahara Africa.

-Best practice by the African laboratories to educate research students to internationally recognised standards of scientific excellence.

-Enhanced ability by African partners to attract funding for research and collaboration

-African partner laboratories as Centres of Excellence for training and research to help minimise the brain-drain of first class students from sub-Sahara Africa and provide the next generation of scientists for Universities, Research Centres or Industry.

Benefits of Research to Society

This project will lead to new knowledge in the form of improved synthetic methods, new (photo)electrochemical procedures and enhanced computational techniques that will be of clear interest to academics in these fields. In addition, new materials will be developed to improve the performance of low-cost solar cells and efficiently catalyse biomass conversion to fuels or chemicals. This project will therefore clearly have Economic and Societal impact on the (i) commercial sector, (ii) general public, and (iii) government/public sector.

(i) 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, whereas organic solar cell materials with higher conversion efficiencies and greater stability will be immediately applicable in a range of solar energy applications. Finally, the new and improved experimental and computational techniques developed to carry out the research will enhance the knowledge base of chemical and energy industries;

(ii) Sustainable energy and climate change are areas of global societal concern. Everyone, whether living in highly industrialised countries or in the developing world, is affected by climate change and rising costs of energy and commodities. A robust and sustainable route to low-carbon fuels and chemicals will ensure stable and predictable energy prices without further risks associated with global warming and environmental damage. Synthetic fuels have a further advantage in

that they do not require extensive changes to existing infrastructure

(iii) With ever more stringent legislation put in place to guarantee a cascade of international agreements to reduce CO2 and other greenhouse gases to acceptable levels, viable routes to carbon-neutral chemicals or solar fuels are clearly of prime importance to policy makers and legislators.

Contact Us

UK

Professor Nora H. de Leeuw
+44 (0)29 2087 0658
deLeeuwN@cardiff.ac.uk
Pro Vice-Chancellor’s Office, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT

GHANA

Professor Evans Adei
+233 (0) 201963384
eadei.cos@knust.edu.gh
eadei@yahoo.com
Molecular Modeling Centre, Department of Chemistry, KNUST, Kumasi, Ghana

BOTSWANA

Professor Olayinka A Oyetunji
+2673552483
oyetunji@mopipi.ub.bw
Chemistry Department, University of Botswana, P/Bag UB 00704, Gaborone

NAMIBIA

Dr. Veikko Uahengo
+264 61 206 3465
vuahengo@unam.na
340 Mandume Ndemufayo Ave
Pioneerspark Windhoek, Namibia

Project Manager

Qamreen Parker
Address: Room 1.77A School of Chemistry, Cardiff University, Main Building Park Place, Cardiff CF10 3AT
Email: ParkerQ@cardiff.ac.uk