https://doi.org/10.1140/epjb/s10051-026-01149-8
Research - Condensed Matter
Density functional study of oxygen adsorption and absorption on Ru/Ni(100) surface for corrosion mitigation
1
Department of Physics, Isra University, Amman, Jordan
2
Department of Chemistry, Isra University, Amman, Jordan
3
Department of Communications and Electronics Engineering, Isra University, Amman, Jordan
a
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Received:
23
October
2025
Accepted:
19
February
2026
Published online:
20
March
2026
Abstract
The design of high-performance inhibitors has garnered considerable attention and presents a significant challenge. Spin polarization Density functional theory calculations are performed to calculate the adsorption/absorption of O on Ni(100) and Ru/Ni(100) systems. Ru adsorption plays a dual role depending on its coverage, acting as an effective corrosion inhibitor at low (0.25 ML) and high (1.0 ML) coverages by electronically passivating the Ni surface, while promoting oxidation at intermediate (0.5 ML) coverage. The results predict that the inhibition/promotion of oxidation effect is influenced by the site of O adsorption/absorption and the Ru and O coverages. Oxygen atoms absorbed in the Ru monolayer-covered systems generally form stronger bonds, which may enhance surface passivation. However, this trend is interrupted in the 4Ru/2O/Ni(100) system, where the adsorption of monolayer Ru inhibits the absorption of O relative to its value at the clean Ni(100) surface.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
