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Corrosion protection of Al(111) by 8-hydroxyquinoline: a comprehensive DFT study

Chiter, Fatah and Bonnet, Marie-Laure and Lacaze-Dufaure, Corinne and Tang, Hao and Pébère, Nadine Corrosion protection of Al(111) by 8-hydroxyquinoline: a comprehensive DFT study. (2018) Physical Chemistry Chemical Physics, 20 (33). 21474-21486. ISSN 1463-9076

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Official URL: https://doi.org/10.1039/c8cp03312a


8-Hydroxyquinoline (8HQ) is a new green corrosion inhibitor. DFT-D calculations are performed to investigate the adsorption of 8HQ and derivatives on the Al(111) surface from low to high coverage. From θ = 0.20 to 0.66, the adsorption energies are −1.12, −2.41, −1.66 and −3.44 eV per molecule for 8HQ, and its tautomer, its hydrogenated and its dehydrogenated species, independently of the coverage. In contrast, the geometry of the adsorbates changes between coverage up to 0.66 and the full monolayer (θ = 1). The creation of a dipole at the molecule/metal interface reduces the work function of aluminum. To further evaluate the modification of the reactivity of the surface, adsorption of O2 on the Al(111) surface covered by the organic layer is investigated. O2 dissociation takes place for θ = 0.66. When the Al surface is fully covered (θ = 1), the reduction of O2 and the oxidation of Al atoms do not occur.

Item Type:Article
HAL Id:hal-02049604
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Laboratory name:
French National Research Agency (ANR)
Deposited On:26 Feb 2019 14:09

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