论文标题
通过底物的固有特征将表面能与吸附能相关联
Correlating surface energy with adsorption energy by means of intrinsic characteristics of substrates
论文作者
论文摘要
表面能是控制表面特性和表面驱动过程（如吸附能量）等表面驱动过程的基础。因此，建立一个有效的方案来确定表面能及其与吸附能的关系至关重要。本文中，我们提出了一个模型，以根据批量原子的周期数和组数，价元数量，电负性和表面原子协调性来量化材料对材料依赖性特性和表面能量的影响。我们的方案在固体和液体相，以身体为中心的金属间代理，氟矿石结构间的金属间，面部中心的基金会间，基于MG的表面合金和半导体化合物中均具有元素晶体，从而进一步识别了表面能量能量和有理依赖性的量子差异，从而进一步识别了量子能量的定量关系。该模型具有易于访问的参数的预测性，因此可以快速筛选目标性质的材料。
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.
