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Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces

2012; American Physical Society; Volume: 108; Issue: 11 Linguagem: Inglês

10.1103/physrevlett.108.116103

1092-0145

Federico Calle‐Vallejo, José I. Martínez, J. M. García‐Lastra, Jan Rossmeisl, Marc T. M. Koper,

Machine Learning in Materials Science

Despite their importance in physics and chemistry, the origin and extent of the scaling relations between the energetics of adsorbed species on surfaces remain elusive. We demonstrate here that scalability is not exclusive to adsorbed atoms and their hydrogenated species but rather a general phenomenon between any set of adsorbates bound similarly to the surface. On the example of the near-surface alloys of Pt, we show that scalability is a result of identical variations of adsorption energies with respect to the valence configuration of both the surface components and the adsorbates.