Exploring the adsorption of 4,4’-[oxalylbis(imino)]bis(2-hydroxybenzoic acid) layer at steel/biogasoline interface by the combined electrical-optical-simulation approach

Reactions at the steel/biogasoline interface trigger the adsorption of 4,4’-[Oxalylbis(imino)]bis(2-hydroxybenzoic Acid) (ODA) layer on the steel surface, thereby activating a mechanism that inhibited the early reactions. Exploring the conditionally deposited ODA layer requires a combined approach, including electrical, optical, and simulation techniques to track the film development and coating characteristics over time, and with the assistance of atomic force microscopy, quantum chemistry (DFT), and molecular dynamics (MD) simulations to reveal the adsorption mechanism of the ODA layer at steel/biogasoline interface. The four experimental ODA concentrations were conducted, related to the simulated un-coverage, undersaturated-, saturated-, and oversaturated-coverage model of the adsorbate on the adsorbent. The EC-RS data examines surface compositions and their distribution, coating/solution interface, and coating/substrate adhesion by, respectively, Raman spectroscopy (RS), electrochemical impedance spectroscopy (EIS), and current density—potential (I-V) scan. Namely, RS pointed out that an organic layer was established when ODA was added to the simulated biogasoline. EIS results revealed insulator behaviors of the ODA layer at the solid–liquid interface, limiting the charge transfer between the steel substrate and the biogasoline. I-V results showed an increase in surface current density and a decrease in surface polarization resistance of the coating with the rise in ODA concentration. The AFM morphology profile verified the degradation of the sample’s surface when exposed to biogasoline and the minimization of surface damage by ODA addition through adsorption. The simulation findings revealed that the adsorption of ODA on steel preferred physisorption, reaching the most stable state at a specified temperature and ODA concentration. The adsorption mechanism follows the Generalized Langmuir isotherm. The adsorbate (ODA molecules) can produce a transition phase with the steel substrate surface, which modifies the surface thermodynamic characteristics. The combined electro-optical-simulation technique can be applied to investigate various surface phenomena (reactions, catalyzes, adsorption). It especially helps to understand the protective mechanism of inhibitors in different media.