Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

摘要: The search for improved heterogeneous catalysts is an important but difficult task. Scaling relations between the adsorption energies of reaction intermediates greatly facilitate computational design catalysts. However, this methodology does not currently incorporate structure sensitivity and hence cannot describe adequately overall activity realistic catalyst particles extended surfaces with several facets, edges apices. Here, we generalize scaling by examining twelve different low-index, stepped kinked nine transition metals. This allows us to quantify effect adsorption-site geometry on these relations, ensures a full prediction their parameters, helps in identifying intrinsic thermodynamic restrictions performance resulting fully predictable, structure-sensitive are step towards long-sought rational multifaceted catalytic particles. Such can now target only chemical nature active materials also actual sites.