Predicting the Strength of Metal–Support Interaction with Computational Descriptors for Adhesion Energies

Interfaces play an important role in heterogeneous catalysis where oxides are typically used as supports to stabilize catalytically active transition metal particles and to tune their electronic properties for optimal performance in catalysis. In this contribution, we study numerous metal–oxide interfaces using density functional theory. For a given oxide, variations in adhesion energies with different metals can be described by the adsorption energy of atomic oxygen on the corresponding metal surfaces, thus forming scaling relations similar to those used for adsorbates on metal surfaces. Variations between different oxides can be analyzed through the number of interfacial oxygen atoms that form metal–oxygen bonds. This descriptor can often be derived from the structure of the clean oxide surfaces. Adhesion of the studied interfaces, which is dominated by metal–oxygen bonds, is thus well described with a single scaling relation using two descriptors, one for the metal and one for the oxide surface.