Trifunctional epoxy polymer as corrosion inhibition material for carbon steel in 1.0 M HCl: MD simulations, DFT and complexation computations

By R. Hsissou, F. Benhiba, S. Abbout, O. Dagdag, S. Benkhaya, Avni Berisha, H. Erramli, A. Elharfi. 2020

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Abstract Performance of trifunctional epoxy polymer namely triglycidyl ether tribisphenol A of ethylene (TGETBAE) as corrosion inhibition for carbon steel in 1.0 M HCl solution was evaluated using experimental (weight loss (WL), electrochemical impedance spectroscopy (EIS), UV–Visible spectroscopy and scanning electron microscope (SEM)) and computational (molecular dynamics (MD) simulations, density functional theory (DFT) and complexation calculations) approaches. The applied techniques (WL and EIS) reveal that the inhibition efficiencies of 10−3 M of TGETBAE reach a maximum of 87.7% and 93% at 298 K, respectively. TGETBAE inhibited the metal corrosion through adsorption mechanism that can be explained using the Langmuir adsorption isotherm. The theoretical studies are in good agreement with experimental results.

Subfields: Civil and Structural Engineering, Materials Chemistry, Metals and Alloys

View Paper: https://www.semanticscholar.org/paper/b41e8ec77a4425083fcae85dc377efde76ed0b69