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Localized corrosion of metals and alloys occurs in aggressive media (e.g., containing chloride) as a consequence of the passivity breakdown, with major impact in practical applications and on the economy. Passivity breakdown is the first stage in the process leading to localized corrosion. Useful atomic and subatomic scale information on hydroxylated oxide surfaces and their interaction with aggressive...
DFT periodic calculations have been performed to model the adsorption and sub-surface insertion of Cl atoms at increasing coverage on undefective hydroxylated NiO(111) terraces characteristic of the surface of the passive film on nickel. The results evidence that structural relaxation, splitting the mixed topmost OH/Cl anionic plane, releases the repulsive interactions induced by Cl adsorption, but...
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