DFT study of the interaction of chloride with hydroxylated NiO(111) surfaces

摘要

Localized interactions of chloride ions with passivated surfaces can cause the breakdown of passivity and the localized attack of the substrate,leading to localized corrosion (pitting).One of the proposed mechanisms for the initiation of localized corrosion involves the adsorption of Cl~- on the passive film surface followed by penetration of Cl~- into the oxide layer.On Ni(111),it has been shown that the passive film consists of an ultra-thin film (1nm) of NiO(l 11) with asurface layer of hydroxyls.