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The behavior of chloride ions (Cl−) and oxygen species (the oxygen atom, O or molecular oxygen, O2) on Al(111) surface has been studied by density functional theory calculations in order to deepen the molecular understanding of fundamental processes leading to pitting of aluminum (Al). The adsorption behavior of individual species, Cl−, O atom and O2 was determined first. Subsequently, three possible...
Conductor-like screening model (COSMO), Periodic DFT calculations have been performed on a Al2O3 surface to model the influence of preference adsorption and interaction of chloride ions at increasing monolayer coverage on undefective passive film on Aluminum in solution environment. The results evidence that the critical monolayer of Cl− is 3/7, which is redefined. With increasing Cl− adsorption,...
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