Progress of the Descriptors of Adsorption Energies on Solids

Small-molecule adsorption dominates many interfacial processes such as solid–gas heterogeneous catalysis, electrochemistry, and corrosion, with the interfacial binding strength, the adsorption energy, controlled by the electronic and geometric properties of both molecules and substrates. In past years, numerous physical models and descriptors have been proposed to determine the adsorption energy. These models offer valuable insights into the trends of adsorption energy from different perspectives. Understanding the differences and intrinsic connections among these models is conducive to developing new, universally applicable, and effective descriptors for adsorption energies. We systematically review and compare the potential descriptors of adsorption energies across transition metals, alloys, and oxide systems, focusing on the underlying physical pictures. By elaborating on the physical correlations among these descriptors, we show that the electronic descriptor ψ of the analytic-parameter model (APM), based on the intrinsic properties of the surface atoms—the valence electron number Sv and the electronegativity χ, provides a promising way for the quantitative description of the adsorption energy. More importantly, APM greatly enhances the practicality of previous models by simplifying the complex physical picture into easily accessible parameters.