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所属单位：材料科学与工程学院

教研室：材料科学与工程学院

发表刊物：Applied Surface Science

项目来源：其他课题

关键字：Chloride ion adsorption Aluminum oxide film, Surface corrosion

摘要：tConductor-like screening model (COSMO), Periodic DFT calculations have been performed on a Al2O3surface to model the influence of preference adsorption and interaction of chloride ions at increasingmonolayer coverage on undefective passive film on Aluminum in solution environment. The resultsevidence that the critical monolayer of Cl−is 3/7, which is redefined. With increasing Cl−adsorption,both the first and second Cl−move from Al(1) atop and bridge10 sites to O(5) sites, suggesting that theweaker interaction between Cl−and Al2O3surface but stronger interactions between three ions make theelectrons uniformly occupy on the energy levels of them. More calculations shows that the preferenceadsorption sites of Cl−are independent of the surface area of oxide, and the adsorption energy decreasein three steps, each adsorption energy step only relate to the adsorption site and the morphology. Onundefective oxide film, low coverage Cl−adsorption would restrain surface breakdown to happen whichis consistent with the experiment results.

第一作者：张川晖

卷号：347

页面范围：1

字数：1

是否译文：否