Heterogeneous catalysts often comprise supported metal particles of a few hundred atoms. Unfortunately this size range is most difficult to access for both molecular and plane-wave based DFT approaches. We will present a strategy that enhances molecular quantum chemistry methods for metal clusters by scaling relations to extrapolate to realistic particle sizes. We demonstrate that this approach works well in search for tunable catalyst properties, such as binding energies of intermediates. Alternatively, we apply a plane-wave based computational strategy for periodic slab systems to show how the particle size controls the selectivity of a model ring opening reaction.

Scaling relations for adsorption on transition metal clusters

247th National Meeting (2014)

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