Abstract
Using the first-principles methods, the effects of different alloying elements M (M = Fe, Ni, Mn, Si, Mo, Cu, Y) on Cr2O3 with Cl adsorption are studied. The results show that the layer distance of all doped models has been widened to different degrees with Cl adsorption. When Mo or Y is doped into the passive film, the difference of layer distance is reduced to a certain extent. The interaction between alloying elements and Cl is studied by calculating the adsorption height, bond population and electron density difference. The results show that Mo and Y can inhibit Cl erosion and improve the corrosion resistance of passive film. Furthermore, we investigate the CrMoFe and CrMoY co-doped system with Cl adsorption. The calculations point out that when Mo and Y are doped together in the passive film, the corrosion resistance of the system is more prominent than that of CrMo, CrY and CrMoFe co-doping systems.
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