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High Performance Computing for Understanding Heterogeneous Catalysis

26 July 2010

Researchers within the Cardiff Catalysis Institute of the School of Chemistry will be working with the newly announced HPC for Wales facility to improve our understanding of the atomic scale processes responsible for catalytic activity.

Catalysts speed up chemical reactions making them more energy efficient and allowing greater output using small scale chemical plants than would otherwise be possible. Most of the materials we depend on in every day life are generated with the aid of catalysis; from the fuels for our vehicles and the catalytic converters used to clean up their emissions to the fabrication of the ubiquitous plastics with tailored properties including biodegradation.

The latest generation of catalysts are complex, consisting of nano-structured metals or oxides interacting with support materials. The focus of much research is to generate more selective catalysts that can minimise wasteful side products and to make use of the novel  chemical properties of nano-scale atomic clusters to carry out reactions that are not possible by other means. For example, nano-sized particles of Au containing only a few tens or hundreds of atoms are very efficient in the oxidation of carbon monoxide CO to CO2 at room temperature, turning a highly toxic gas into something we breath all the time. This incredible activity is linked to the interaction between the Au cluster and its oxide support (figure).

To understand the physical and chemical properties of nano-structured materials requires information from many sources, catalytic performance, electron microscopy and various spectroscopies. Increasingly these are being integrated with computer models based on the fundamental theories of the behavior of matter at the quantum level. Such models depend on high performance computing facilities and the Cardiff group are already active users of the Merlin machine with the help of staff from ARCCA (Cardiff University) and the national HECToR computer.

HPC Wales will be a leap forward in the computer power available to the group. Allowing us to probe not only the structure of materials but also their dynamic interaction with the reactants and products of catalysed reactions. This will improve our ability to suggest new adaptations to catalysts to our experimental colleagues which will be used to refine catalyst selectivity further. The ability to use computer modeling in this way has been integral to attracting funding from world leading industrial companies in the catalysis field.

High Performance Computing