Properties of interfaces between copper and copper sulphide/oxide films

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

doi:10.1016/j.corsci.2021.109313

Title: Properties of interfaces between copper and copper sulphide/oxide films

Journal Article · Tue Feb 09 00:00:00 EST 2021 · Corrosion Science

DOI:https://doi.org/10.1016/j.corsci.2021.109313· OSTI ID:1780977

^[1]; Campos dos Santos, Egon ^[2]; Johansson, Adam Johannes ^[3];

^[4]

Stockholm Univ. (Sweden). Albanova Univ. Center; Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis; SLAC National Accelerator Lab., Menlo Park, CA (United States)
Stockholm Univ. (Sweden). Albanova Univ. Center; Univ. Federal de Minas Gerais, Belo Horizonte, MG (Brazil)
Swedish Nuclear Fuel and Waste Management Co. (SKB), Solna (Sweden)
Stockholm Univ. (Sweden). Albanova Univ. Center

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, Cu₂O, and Cu₂S. We demonstrate the necessity to consider facet-specific interactions to understand nanolevel differences between Cu₂S and Cu₂O film behaviour, and that thin films cannot be directly described by bulk properties.

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Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1780977

Journal Information:: Corrosion Science, Vol. 183; ISSN 0010-938X

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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