Jump to main content
Jump to site search


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

Author affiliations

Abstract

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.

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 24 May 2018, accepted on 23 Jul 2018 and first published on 26 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP03312A
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
  •   Request permissions

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

    F. Chiter, M. Bonnet, C. Lacaze-Dufaure, H. Tang and N. Pébère, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP03312A

Search articles by author

Spotlight

Advertisements