First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy

Ke, Huibin; Taylor, Christopher D.

doi:10.1149/1945-7111/aba44e

Title: First-Principles Modeling of the Repassivation of Corrosion Resistant Alloys: Part I. O and Cl Adsorption Energy

Journal Article · Fri Jul 24 00:00:00 EDT 2020 · Journal of the Electrochemical Society (Online)

DOI:https://doi.org/10.1149/1945-7111/aba44e· OSTI ID:1668250

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Ohio State University, Columbus, OH (United States)
Ohio State University, Columbus, OH (United States); DNV GL USA, Dublin, OH (United States)

To understand the mechanism of repassivation, a key process that controls the performance of corrosion resistant alloys (CRAs), it is useful to obtain some fundamental parameters that describe the atomistic processes. Oxygen and chlorine adsorption energies were systematically calculated with density functional theory for Ni-22Cr alloys with seven different solute elements: Co, Cu, Fe, Mn, Mo, Ru and W. All elements other than Cu enhance both O and Cl adsorption to alloy surfaces. Cr has the strongest effect among these elements. Surface configurations that give stronger O adsorption also tend to give stronger Cl adsorption. While this makes it difficult to differentiate the effect of these solute elements on the oxidation/repassivation tendency of alloys, these fundamental properties provide the foundation for higher scale models that could be used to study the oxidation process during corrosion and potentially inform the design of CRAs. Bader charge analysis reveals a strong relationship between the adatom adsorption energy and the Bader charges of both O and Cl adatom. In conclusion, the work function of alloy surfaces is increased by O while decreased by Cl, suggesting that Cl adsorption can have an intrinsic negative impact on corrosion resistance by decreasing the barrier to electron transfer.

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Research Organization:: The Ohio State Univ., Columbus, OH (United States)

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

Grant/Contract Number:: SC0016584

OSTI ID:: 1668250

Journal Information:: Journal of the Electrochemical Society (Online), Vol. 167, Issue 11; ISSN 1945-7111

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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