Predicting Adhesion Energies of Metal Nanoparticles to Support Surfaces, Which Determines Metal Chemical Potential versus Particle Size and Thus Catalyst Performance

Improved catalysts and electrocatalysts composed of transition metal nanoparticles dispersed on high-area supports are essential for energy and environmental technologies. The chemical potential of the metal atoms in these supported nanoparticles is an important descriptor that correlates with both their catalytic activity and deactivation rate. This descriptor (μM) is predictably determined by the particle size and the adhesion energy per unit area at the metal/support interface (Eadh). We show here that the adhesion energies for different metals on a given support scale linearly with a simple property of the metal: for oxides, it is proportional to the metal oxophilicity, and for the carbon support, it increases linearly with metal carbophilicity (both divided by the area per metal atom). These relationships allow predicting Eadh for other metal/support combinations, thus allowing estimation of μM versus particle size and thereby better structure-based predictions of catalysts’ performance, which can aid in designing improved catalysts.