Correlating surface energy with adsorption energy by means of intrinsic characteristics of substrates

Abstract

Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its relation with adsorption energy. Herein, we propose a model to quantify the effects of the intrinsic characteristics of materials on the material-dependent property and anisotropy of surface energy, based on the period number and group number of bulk atoms, and the valence-electron number, electronegativity and coordination of surface atoms. Our scheme holds for elemental crystals in both solid and liquid phases, body-centered-tetragonal intermetallics, fluorite-structure intermetallics, face-centered-cubic intermetallics, Mg-based surface alloys and semiconductor compounds, which further identifies a quantitative relation between surface energy and adsorption energy and rationalizes the material-dependent error of first-principle methods in calculating the two quantities. This model is predictive with easily accessible parameters and thus allows the rapid screening of materials for targeted properties.

References in corpus (9)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• SCAN+rVV10: A promising van der Waals density functional
• Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
• First-principles extrapolation method for accurate CO adsorption energies on metal surfaces
• Dirac node lines in pure alkali earth metals
• Re-thinking CO adsorption on transition-metal surfaces: Density-driven error?
• Equilibrium Shape of Crystals
• Underlying topological Dirac nodal line mechanism of anomalously large electron-phonon coupling strength on Be (0001) surface