Designing better catalysts using simple chemical concepts

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Where are we now and where are we heading?

The principle of catalysis currently faces tremendous challenges. Many industrial catalytic processes are not yet optimal, and new, highly active and stable catalysts are required for use in devices such as fuel cells, to make them commercially viable.

The question is therefore: how do we develop new catalysts? They usually consist of small particles with diameters expressed in nanometres or microns. Since the particles’ activity depends on their size, shape and chemical composition (see figure), computational chemistry methodologies are often used to make ‘atom-by-atom’ designs. Ideally, these design routines should find the most active catalysts and indicate the characteristics of optimal sites, so that new, better materials can be created.

However, current procedures can only determine the adsorption energetics of optimal catalysts, and not their structure. Developers therefore have to screen large databases to find materials that have these energetics, and then conduct numerous experiments on the most active candidates.

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