Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

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Science  09 Oct 2015:
Vol. 350, Issue 6257, pp. 185-189
DOI: 10.1126/science.aab3501

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Accounting for surface coordination

The exploration of heterogeneous catalysts using first-principles calculations can be daunting because the large number of atoms and possible surface geometries. Calle-Vallejo et al. describe a simpler metric for assessing optimal reactivity: a weighted average of surface coordination that includes second-nearest neighbors (see the Perspective by Stephens et al.). The calculations identified three approaches for introducing cavity sites into the platinum(111) surface to improve its performance for the oxygen reduction reaction used in fuel cells.

Science, this issue p. 185, see also p. 164