Abstract
This study proposed a method to predict the co-adsorption energy (ΔEads.) 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 (Pinterface; e.g. CO−-Metal+), a dipole inside the adsorbed molecule (Pinside; e.g. C−-O+) and an image (mirror) dipole. The proposed method successfully reproduced the ΔEads. 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.
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