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DOE OSTI · 1780977

Properties of interfaces between copper and copper sulphide/oxide films

Halldin Stenlid, Joakim·Campos dos Santos, Egon·Johansson, Adam Johannes·Pettersson, Lars G.M.
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Abstract

We compare different means of predicting and rationalizing properties of corrosion films aiming at gaining deeper understanding of the behaviour of copper in aqueous and sulphide-containing environments. Purely geometrical tools ranging from mean bulk information to anisotropic and facet-specific approaches are discussed, and their performances compared against DFT-based stability and property evaluations of a range of interfaces arising from combining low-index crystallographic planes of the compounds Cu, Cu 2 O, and Cu 2 S. We demonstrate the necessity to consider facet-specific interactions to understand nanolevel differences between Cu 2 S and Cu 2 O film behaviour, and that thin films cannot be directly described by bulk properties.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYCopperinterfacesmodelling studiesoxidationpassive filmsulphidation

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Halldin Stenlid, Joakim, Campos dos Santos, Egon, Johansson, Adam Johannes, Pettersson, Lars G.M.. 2021-02-09. Properties of interfaces between copper and copper sulphide/oxide films. https://doi.org/10.1016/j.corsci.2021.109313

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