This study proposed a method to predict the co-adsorption energy (ΔE_ads.) on a metal surface by considering the interaction between electric dipoles. An important feature of the proposed method is that each adsorbed molecule is represented as three dipoles; a dipole excited at the interface (P_interface; e.g. CO⁻-Metal⁺), a dipole inside the adsorbed molecule (P_inside; e.g. C⁻-O⁺) and an image (mirror) dipole. The proposed method successfully reproduced the ΔE_ads. values of CO molecule and O atoms on the Rh(111) surface obtained by the Density Functional Theory (DFT) calculations. The advantage of the proposed method is that it can represent both the attractive and repulsive interactions between the adsorbates.

这项研究提出了一种通过考虑电偶极子之间的相互作用来预测金属表面上的共吸附能（Δ E _{ads. ）的方法。}该方法的一个重要特点是每个吸附分子都表示为三个偶极子；界面处激发的偶极子（P_界面；例如CO ^- -金属⁺），吸附分子内部的偶极子（P_内部；例如C ^- -O ⁺）和图像（镜像）偶极子。所提出的方法成功地再现了 Δ E _ads。通过密度泛函理论（DFT）计算得出Rh（111）表面上的CO分子和O原子的值。该方法的优点是它可以代表吸附物之间的吸引和排斥相互作用。