Anticorrosive properties of Hexa (3-methoxy propan-1,2-diol) cyclotri-phosphazene compound for carbon steel in 3% NaCl medium: gravimetric, electrochemical, DFT and Monte Carlo simulation studies

Abstract

The corrosion inhibition performance of Hexa (3-methoxy propan-1,2 diol) cyclotriphosphazene (HMC) on carbon steel in 3% NaCl solution was investigated by weight loss (WL), potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS) measurements, Density functional theory (DFT) and Monte Carlo (MC) simulation. The corrosion inhibition efficiency at optimum concentration (10−3M) is 99% of HMC at 298 K. The corrosion inhibition efficiency at 10−3 M decreases with increase in temperature. The adsorption of HMC on the surface of carbon steel obeyed Langmuir isotherm. Potentiodynamic polarization study confirmed that inhibitor anodic-type. DFT and Monte Carlo (MC) simulations based computational approaches were under taken to support the experimental findings. DFT studies revealed that HMC interact with metallic surface through donor-acceptor interactions in which the anionic parts act as electron donor (HOMO) and cationic parts behaved as electron acceptor (LUMO). The MC simulations study showed that studied HMC adsorb spontaneously on Fe (110) surface.

Highly durable macromolecular epoxy resin as anticorrosive coating material for carbon steel in 3% NaCl: Computational supported experimental studies

“…Test material (carbon steel) having element composition reported prior was used the same as working electrode in the study . Preparation of the electrolyte (3 wt% NaCl solution) and metallic specimens adopted in the study can be found elsewhere …”

Designing of phosphorous based highly functional dendrimeric macromolecular resin as an effective coating material for carbon steel in NaCl: Computational and experimental studies

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