Construction of a sustainable/controlled-release nano-container of non-toxic corrosion inhibitors for the water-based siliconized film: Estimating the host-guest interactions/desorption of inclusion complexes of cerium acetylacetonate (CeA) with beta-cyclodextrin (β-CD) via detailed electronic/atomic-scale computer modeling and experimental methods

Utilization of the coatings with self-healing anti-corrosion activities is one of the most promising routes for the development of advanced anti-corrosion coatings. In the present work, the green/sustainable corrosion inhibitive compounds based on the cerium acetylacetonate (CeA) was loaded into a beta-cyclodextrin (β-CD) nano-container (with negligible hazardous impacts) and through combined computer modeling and experimental approaches, the host-guest interactions/desorptions of the inclusion complexes of CeA with beta-cyclodextrin (β-CD) were assessed. The inhibition performance of the β-CD-CeA inclusion complex was investigated by electrochemical and surface experiments in a saline solution (NaCl, 3.5 wt.%). The particles were analyzed by Raman, XRD, FT-IR, and UV–vis spectroscopies. Additionally, the thermal properties in the 30−600 °C temperature range were examined by employing TGA/DTG test, and via the ICP analysis, the concentration of the released inorganic compounds in the electrolyte was studied. Achievements demonstrated 24 ppm Ce element existence after introducing β-CD-CeA inclusion complexes (during 24 h) in NaCl 3.5 wt.% solution. The analysis of Tafel curves proved that the prepared β-CD-CeA inclusion complex could inhibit the metallic substrate corrosion following the mixed cathodic and anodic mechanisms. The EIS investigation disclosed about 82 % inhibition degree after 48 h of metal immersion in the solution containing β-CD-CeA extract. The EIS analysis clarified that the silane coating (SC) resistance was enhanced noticeably by introducing the β-CD-CeA particles into the SC matrix. Using detailed-level (i.e., electronic and atomic) computer modeling techniques applying density functional theory (DFT), Mote Carlo (MC) and molecular dynamics (MD), the active sites, and the adsorption propensity of CeA complexes over the steel-based metallic adsorbents were explored. These modelings evidenced the CeA complexes interfacial adsorption on the steel.