Computational modelling of catalysts for CO2 recycling and renewable fuel synthesis

Addressing the global CO2 emissions and energy challenges 

Rising atmospheric carbon dioxide (CO2) levels attributed to burning fossil fuels is a major economic and environmental issue for Africa and globally, in particular the association with increasing global temperatures, which pose a significant risk for current and future generations.  

Although global emissions of carbon dioxide COhave increased by almost 50 per cent since 1990, experts like the UN’s Intergovernmental Panel on Climate Change (IPCC) agree it is still possible to limit the increase in global mean temperatures using a wide array of technological measures and changes in behaviour. Such measures are set out in the UN’s Sustainable Development Goal 7 Energy.  

Sustainable solutions to the energy challenge – Fast oxide ion conductors for solid oxide fuel cells

Sustainable solutions to the energy challenge

Globally and locally in Africa, we need sustainable and cost effective solutions to the energy crisis, particularly in the light of climate change, pressures on energy resources and rising energy costs (UN Sustainable Development Goal 7). According to the UN, slightly less than 1 billion people (13% of the global population) are functioning without electricity and 50% of them are found in Sub-Saharan Africa alone.

Our research group in the Molecular Science Institute at the University of the Witwatersrand, South Africa, largely looks at energy materials for alternative energy solutions – from hybrid perovskites (materials that have a potential use in making photovoltaic cells for solar panels which comprise both organic and inorganic constituents) to electroceramics such as fluorite structured material (materials where the metal atoms form a face centred cubic packing, and the non-metals fill in the tetrahedral holes in between the metal ions), to Solid Oxide Fuel Cells, and even some battery anode materials.

Investigating energy materials for efficient and cost effective conversion of sunlight into electricity

The case for localised energy generation

The rising global demand for energy and the depletion of fossil-based fuels has increased the research focus on new materials which could contribute to efficient localised energy generation, particularly in remote areas with a scarcity of electricity.

Of the nearly 1 billion people globally functioning without electricity, 50% are found in Sub-Saharan Africa alone (UN, 2019), where the focus on finding localised energy generation solutions is a welcome and timely opportunity, especially in schools and clinics located in rural areas far from the existing electricity supply or grid.

Structural biology – Improvements in health

The need for health improvement on the African continent continues to be a pressing issue, and START’s emphasis will be on diseases such as HIV-AIDS, malaria, tuberculosis, and African horse sickness that are devastating to human and animal populations. The structural biology strand of START research will support scientists in finding and developing cures by researching and understanding the fundamental molecular structure of certain diseases. Prof. Trevor Sewell from the University of Cape Town explains:

New collaboration opportunities for computational insights into catalysis

A successful secondment by GCRF_START computational scientist, Dr Michael Higham, has led to exciting new computational modelling collaborations involving leading catalysis institutes in South Africa and the UK.

These opportunities range from investigating adsorption induced magnetisation changes in nickel catalysts, to research into bimetallic catalysts for CO2 hydrogenation of environmental and industrial importance in the search for sustainable, clean energy sources to tackle climate change.

Dr Higham, who is a START-funded Postdoctorate Research Associate at Cardiff Catalysis Institute working with the UK’s national synchrotron light source, Diamond Light Source and the UK Catalysis Hub, spent two months from December 2019 to January 2020 at the University of Cape Town meeting researchers, undertaking initial computational work, and getting to know the projects.

Now back in the UK, Dr Higham’s aim is to provide theoretical inputs through computational modelling in order to support findings from experimental results.

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The START of great things!

Visualising the structure of an intact helical filament at close-to-atomic resolution for the first time

“We are seeing critical scientific discoveries and the emergence of a new generation of experts that have resulted directly from our training programmes in advanced methods and the use of synchrotron facilities and tools.” Dr Gwyndaf Evans, START Principal Life Sciences Principal Investigator and Principal beamline scientist on Diamond’s VMXm beamline.

A seminal work of Dr Jeremy Woodward, Dr Andani Mulelu and Angela M.Kirykowicz from the University of Cape Town (UCT), South Africa, has provided novel and exciting insights into the structure and inner workings of nitrilase enzymes with the potential to address key health, food security and environmental challenges within Africa and beyond.

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