Electronic DFT-D modeling of L-citrulline molecules interactions with Beta-CD aligned rGO-APTES multi-functional nano-capsule for anti-corrosion application

[Display omitted] •L-citrulline loaded Beta-cyclodextrin was applied on the 3-Aminopropyl)triethoxysilane modified GO (FGO) layers.•DFT-D modeling proved the interactions of L-citrulline molecules with Beta-CD.•EIS and Tafel tests outcomes displayed considerable protection impacts of the LC@Beta-CD-FGOs in NaCl solution.•LC@Beta-CD-FGOs loaded epoxy composite displayed desirable self-healing property besides excellent barrier function. In the present work, the L-citrulline (LC) loaded Beta-cyclodextrin (Beta-CD) nano-container was grafted on the 3-Aminopropyl)triethoxysilane (APTES) modified GO layers (FGO) for achieving both barrier and active-self-healing properties. Through dispersion-corrected density functional theory (DFT-D) the interactions of L-citrulline molecules with Beta-CD and its capacity for constructing inclusion complexes of LC@Beta-CD were investigated. The synthesized particles were analyzed by Zeta-potential, thermogravimetric analysis (TGA), Fourier-transform infrared (FT-IR), Raman, X-ray diffraction (XRD), and Ultraviolet–visible (UV–Vis) approach. Electrochemical impedance spectroscopy (EIS) and Tafel test outcomes displayed considerable inhibition impacts (75%) of the sample exposed to the LC@Beta-CD-FGOs extract solution for 24 h. Besides, the Tafel computations displayed the corrosion current reduction from 7.62 μA.cm−2 to 1.77 μA.cm2 after adding the LC@Beta-CD-FGOs to the harsh media. The dramatic enhancement of the scratched LC@Beta-CD-FGOs loaded epoxy composite total resistance displayed desirable self-healing property besides excellent long-period barrier activity of the intact composite. The computations evidenced that the delamination was inaccessible at all times and the damage index was diminished to 70% after introducing the LC@Beta-CD-FGOs after 24 days of sample immersion.