Understanding corrosion inhibition with DFT methods: the case of benzotriazole Chiara Gattinoni and Angelos Michaelides The adsorption behaviour of benzotriazole (BTAH), an effective copper corrosion inhibitor, is an unresolved matter in surface science. With the use of DFT-based computer simulations we have investigated the adsorption of intact and dissociated BTAH on Cu(111) and Cu2O(111). Their simulated NEXAFS and XPS spectra have been successfully compared to experimental data. BTAH shows a complex adsorption behaviour which depends on coverage and on its protonation state. Hydrogen bonding, van der Waals interactions and steric repulsions all contribute in shaping how BTAH adsorbs. The observed structures and adsorption energies can then be linked to its efficacy as a corrosion inhibitor.