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.

One of these projects focusses on bimetallic alloy catalysts for methanol synthesis and conversion involving Dr Mohamed Fadlalla and Christopher Mullins from the University of Cape Town’s Centre of Catalysis and c*Change, South Africa’s DST-NRF Centre of Excellence in Catalysis Research.

“In early December 2019, our team from the University of Cape Town and Southampton University (UK) visited the Diamond Light Source synchrotron and used the B18 beamline to study the influence of substituents in the ferrite structure on the reduction behaviour and carbon dioxide hydrogenation reaction to valuable products (e.g. fuels),” Dr Fadlalla explains. “The next step is Michael’s computational work to help us to calculate certain insights from the results such as how the catalyst looks and how the reactant is interacting with the catalyst.”

The computational calculations will examine the catalytic product distributions which provide detailed insights into possible explanations for observed catalyst selectivity, as Dr Higham explains,

“Through modelling adsorption energies, activation energies and reaction energies we hope to shed light on what happens on the catalyst’s surface. We want to compare the observed, experimental data with the computational calculations.”

Michael Higham (L) & Mohamed (R) Fadlalla working on bimetallic alloy catalysts for methanol synthesis and conversion using computational studies.
Photo credit: Rebekka Stredwick; ©Diamond Light Source Ltd.

Another project focuses on the rationalisation of experimentally observed adsorption-induced changes in magnetisation of Ni particles. Working together with Dominic de Oliveira from UCT, Dr Higham’s intention is that the computational results, in conjunction with the experimental work, will pave the way for possible new techniques to employ magnetism to probe surface area and composition.

“The secondment was a great opportunity to meet some really enthusiastic scientists doing some excellent work on catalysis,” Dr Higham reports. “The collaborations represent not only a trajectory for progress in solving real-world energy problems but also a fundamental knowledge foundation that can inform future studies”.

“Computational experts like Michael can predict how certain catalysts perform and we can try to confirm that with our techniques which is a reciprocal learning process,” says Professor Michael Claeys, Director of c*Change. “This expertise informs us and we inform them through the results which is something a single group can’t do because very specific expertise is needed. Collaborating provides some of the most powerful learning opportunities which really shape your people.”

Such collaborations through START not only enable shared learning, they increase opportunities for publications and – in Dr Fadlalla’s words – “give Africa a bigger footprint in the wider catalyst society”, as Co-I on the START grant, Dr Peter Wells, explains,

“START is a fantastic opportunity for the UK to work in concert with our African partners to tackle shared challenges. It is clear that the excitement generated can be inspirational and helps to further integrate research partnerships.”

More about the contributors

Dr Michael Higham works with Professor Richard Catlow’s group at Cardiff University and is supported by GCRF START to provide computational insights for experimental work utilising the synchrotron facilities at Diamond Light Source Ltd. Michael’s current research project concerns Cu-based catalysts for methanol synthesis from CO2.

Dr Mohamed Fadllala is a Post Doctorate Fellow at the University of Cape Town’s Catalysis Institute in the Department of Chemical Engineering.

Dr Peter Wells is an Associate Professor and a Co-I on the START grant. He currently has a joint appointment between Diamond Light Source Ltd and the University of Southampton.

Professor Michael Claeys is the Director of DST-NRF Centre of Excellence in Catalysis, c*change, hosted by the Catalysis Institute in the Department of Chemical Engineering at the University of Cape Town, South Africa

Cardiff University: Computational studies of Cu-based Catalysts for CO2 Conversion to Methanol

Image: Bent activated CO2 molecule adsorbed on two different Cu facets

Methanol (CH3OH) is an attractive target molecule for carbon dioxide (CO2) conversion. Carbon dioxide is a greenhouse gas pollutant and contributes to global warming. With these pressures putting strain on the earth’s resources, research is needed to understand how CO2 can be removed from the atmosphere.

Additionally, carbon dioxide is an abundant source of carbon. If CO2 can be converted into feedstock materials such as methanol, it represents a clean and essentially renewable source of methanol to produce a wide range of economically valuable products. As well as being a major industrial chemical product itself, methanol is used in the production of synthetic hydrocarbons, and could also be used as a stable hydrogen source for hydrogen fuel cells.

Researchers at Cardiff University’s Catalysis Institute are undertaking investigations into catalysts for methanol synthesis. Catalysts are substances or materials that alter the rate of a chemical reaction without it being consumed as part of the catalytic cycle. The investigators will use computational studies to better understand the role of the zinc oxide (ZnO) support material in commercial Cu/ZnO/Al2O3 catalysts by comparison with unsupported copper (Cu) catalysts.

The team’s work will ultimately support the design of novel catalysts to produce methanol that could become a key substance in creating renewable energy sources.

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