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Surface energy is fundamental in controlling surface properties andsurface-driven processes like heterogeneous catalysis, as adsorption energy is.It is thus crucial to establish an effective scheme to determine surface energyand its relation with adsorption energy. Herein, we propose a model to quantifythe effects of the intrinsic characteristics of materials on thematerial-dependent property and anisotropy of surface energy, based on theperiod number and group number of bulk atoms, and the valence-electron number,electronegativity and coordination of surface atoms. Our scheme holds forelemental crystals in both solid and liquid phases, body-centered-tetragonalintermetallics, fluorite-structure intermetallics, face-centered-cubicintermetallics, Mg-based surface alloys and semiconductor compounds, whichfurther identifies a quantitative relation between surface energy andadsorption energy and rationalizes the material-dependent error offirst-principle methods in calculating the two quantities. This model ispredictive with easily accessible parameters and thus allows the rapidscreening of materials for targeted properties.

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