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The corrosion of materials is an undesirable and costly process affectingmany areas of technology and everyday life. As such, considerable effort hasgone into understanding and preventing it. Organic molecule based coatings canin certain circumstances act as effective corrosion inhibitors. Although theyhave been used to great effect for more than sixty years, how they function atthe atomic-level is still a matter of debate. In this work, computer simulationapproaches based on density functional theory are used to investigatebenzotriazole (BTAH), one of the most widely used and studied corrosioninhibitors for copper. In particular, the structures formed by protonated anddeprotonated BTAH molecules on Cu(111) have been determined and linked to theirinhibiting properties. It is found that hydrogen bonding, van der Waalsinteractions and steric repulsions all contribute in shaping how BTAH moleculesadsorb, with flat-lying structures preferred at low coverage and uprightconfigurations preferred at high coverage. The interaction of thedehydrogenated benzotriazole molecule (BTA) with the copper surface is insteaddominated by strong chemisorption via the azole moiety with the aid of copperadatoms. Structures of dimers or chains are found to be the most stablestructures at all coverages, in good agreement with scanning tunnellingmicroscopy results. Benzotriazole thus shows a complex phase behaviour in whichvan der Waals forces play an important role and which depends on coverage andon its protonation state and all of these factors feasibly contribute to itseffectiveness as a corrosion inhibitor.

Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole