Atomistic modeling of molecular interactions with copper oxides for corrosion inhibition

A detailed understanding of the adsorption mechanism of organic corrosion inhibitors is essential, as these molecules must form film barriers on the metal surface to prevent corrosion-associated electrochemical reactions. In this regard, molecular modeling approaches can be valuable; however, the works reported in the literature to date use very simple models. This mini-review discusses the different kinds of copper surface models and theoretical methods used to simulate adsorbate-surface interactions. We focus on how authors have simulated an atmospheric corrosive medium − ambient containing moisture and pollutants, leading to a thin aqueous layer on the surface containing electrolyte ions such as chloride and others − to evaluate the realistic inhibitor’s adsorption mechanism. Finally, we discuss what kind of surface models and modeling approaches should be used to address two main aspects: a realistic description of adsorbate-surface interactions and the inhibitor’s adsorption mechanism under experimental corrosive conditions. (Figure presented.)