Corrosion protection of Al(111) by 8-hydroxyquinoline: a comprehensive DFT study
文献信息
Marie-Laure Bonnet, Corinne Lacaze-Dufaure, Hao Tang, Nadine Pébère
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.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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