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

Kavli Affiliate: Li Xin Li

| First 5 Authors: Bo Li, Xin Li, Wang Gao, Qing Jiang,

| Summary:

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.

| Search Query: ArXiv Query: search_query=au:”Li Xin Li”&id_list=&start=0&max_results=10

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