Physics

Nanotechnology

Organic chemistry

Mathematics

Biomolecule

Adsorption

Valence (chemistry)

Electronegativity

Computational chemistry

Physical chemistry

Chemical physics

Chemistry

Materials science

Geometry

Molecule

Thermodynamics

Scaling

Nature Communications

Adsorption is essential for many processes on surfaces; therefore, an accurate prediction of adsorption properties is demanded from both fundamental and technological points of view. Particularly, identifying the intrinsic determinants of adsorption energy has been a long-term goal in surface science. Herein, we propose a predictive model for quantitative determination of the adsorption energies of small molecules on metallic materials and oxides, by using a linear combination of the valence and electronegativity of surface atoms and the coordination of active sites, with the corresponding prefactors determined by the valence of adsorbates. This model quantifies the effect of the intrinsic properties of adsorbates and substrates on adsorbate–substrate bonding, derives naturally the well-known adsorption-energy scaling relations, and accounts for the efficiency and limitation of engineering the adsorption energy and reaction energy. All involved parameters are predictable and thus allow the rapid rational design of materials with optimal adsorption properties.

Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates