Project Description

Principal Investigators

Team Members



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;


Cardiff University, UK

Computational materials science, structural characterisation, heterogeneous catalysis.

KNUST, Ghana

Molecular modelling/computational chemistry, homogeneous catalytic reactions

University of Botswana, Botswana

Inorganic chemistry, homogeneous catalysis, reaction kinetics, materials science, computer science.

University of Namibia

Thin film technology, semi-conductors for solar cells, dye sensitised solar cell materials.


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