Aluminum has a good corrosion resistance in the pH range from 4 to 8 due to a spontaneously formed thin oxide film, which cannot provide enough protection  under harsher conditions. Several methods of improving Al corrosion resistance are possible including, electrochemical deposition, surface modification or corrosion inhibitors. Therefore, it is necessary to find a strongly adherent and efficient “green” corrosion inhibitor of Al and its alloys is therefore required due to the need for environmentally friendly corrosion protection. Several families of compounds are thought to be efficient candidates for corrosion protection, especially against chloride pitting. Among them are amines, silanes, tannins, and carboxylic acids. To predict a strongly adherent coating with desired properties, comprehensive studies of coatings deposition and their characterization are needed involving coating-metal surface interaction, metal surface morphology and porosity, structure of coating.
In this contribution, we investigate the structure and corrosion inhibition of nitrogen-containing organic coatings deposited on Al-based surface by combination of atomistic simulations and advanced experimental investigations. Adsorption of organic compounds were inspected performing reactive molecular dynamics and using spin coating method at 300K. The structure and composition of Al-coated surfaces were studied using DFT methods, atomistic simulations and experimental methods Raman spectroscopy as well as Fourier Transform Infrared (FTIR) spectroscopy. We also discuss the mechanism of organic coating adsorption on pure and oxide-coated Al surfaces by changing roughness of the latter. To describe inhibitor-metal surface behavior, we have considered various type of oxide coated Al surfaces before deposition of organic compound by using anodization. The interpretation of the present modelling results is supported by XPS experimental data, Raman spectroscopy, FTIR, electron-based microscopic investigations (SEM) and DFT-based calculation results. A combination of modelling and experimental investigations allow to capture physical phenomena accompanying adsorption of nitrogen-containing coatings and their corrosion inhibition from liquid solution  which are important for the understanding phenomena occurring on pure and oxide-coated Al surfaces.
Computational resources were provided through PLGrid Infrastructure at Academic Computer Centre Cyfronet AGH.

M.E. Trybula, A. Żydek, P. Korzhavyi, J. Wojewoda-Budka, Journal of Physical Chemistry C, 127, 5, (2023) 2493-2507
M. E. Trybula and Pavel A. Korzhavyi, Journal of Physical Chemistry C, 123, 1, (2019) 334-346
K. Xhanari, M. Finsgar, Arabian Journal of Chemistry, 12, 8, (2019) 4646-4663