Hybrid epoxy/Br inhibitor in corrosion protection of steel: experimental and theoretical investigations.

The corrosion of carbon steel infrastructure in acidic environments poses significant economic and safety challenges. Traditional inhibitors such as chromates are being phased out due to toxicity concerns. Thus, there is a need to develop effective and sustainable green alternatives. In this work, we evaluated an epoxy-based inhibitor, bisphenol A tetrabromo dipropoxy dianiline tetraglycidyl ether (TGEDADPTBBA), for protecting carbon steel against corrosion in 1 M hydrochloric acid. An integrated experiment-computation approach was employed. Polarization curves and electrochemical impedance spectroscopy were used to assess the inhibition efficiency and mechanism of TGEDADPTBBA. Quantum chemical calculations and molecular dynamics simulations provided atomic-level insights into adsorption behavior. Scanning electron microscopy with energy-dispersive X-ray spectroscopy characterized the surface morphology. The results showed that TGEDADPTBBA acted as a highly effective mixed-type inhibitor, achieving over 95% inhibition efficiency at a 10-3 M concentration. It suppressed corrosion currents while increasing the charge transfer resistance. Theoretical studies revealed that TGEDADPTBBA adsorbed onto steel surfaces via both electrostatic and van der Waals interactions. This stable adsorption facilitated the formation of a protective barrier layer, as observed experimentally. Notably, our work demonstrated the synergistic potential of combining experimental corrosion testing with computational modeling to develop structure-property relationships for innovative inhibitor design. This integrated approach offers insight into inhibition mechanisms and presents TGEDADPTBBA as an attractive green corrosion inhibitor alternative for industrial applications.

A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H2SO4 Environment.

In this work, a tetrafunctional epoxy resin entitled 2,3,4,5-tetraglycidyloxy pentanal (TGP) was tested and investigated as a potential corrosion inhibitor for mild steel (MS) in 0.5 M H2SO4 solution. The corrosion inhibition process for mild steel was employed alongside various techniques, such as potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), temperature effect (TE), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and theoretical approaches (DFT, MC, RDF and MD). Further, the corrosion efficacies obtained at the optimum concentration (10-3 M of the TGP) were 85.5% (EIS) and 88.6% (PDP), respectively. The PDP results indicated that the TGP tetrafunctional epoxy resin acted the same as an anodic inhibitor type in 0.5 M H2SO4 solution. SEM and EDS analyses found that the protective layer formed on the MS electrode surface in the presence of TGP could prevent the attack of the sulfur ions. The DFT calculation provided more information regarding the reactivity, geometric properties and the active centers of the corrosion inhibitory efficiency of the tested epoxy resin. RDF, MC and MD simulations showed that the investigated inhibitory resin have a maximum inhibition efficiency in 0.5 M H2SO4 solution.