Evaluation of corrosion inhibition performance of phosphorus polymer for carbon steel in [1 M] HCl: Computational studies (DFT, MC and MD simulations)

Pentaglycidyl ether pentabisphenol A of phosphorus (PGEPBAP) phosphorus polymer wasinvestigated as corrosion inhibition for carbon steel in aggressive solution using potentio-dynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), weight loss (WL),scanning electron microscope (SEM), density functional theory (DFT), electrostatic potential(ESP), radial distribution function (RDF), molecular dynamics (MD) and Monte Carlo (MC)simulations. The higher inhibition efficiencies for PDP, EIS and WL studies at 10â'3M concen-tration of PGEPBA phosphorus polymer are 94.18 %, 91.79 % and 91.3 %, respectively._Ecorr(23.7 mV) value of PGEPBAP phosphorus polymer is lower than 85 mV has been assignedto mixed type inhibitor. PGEPBAP formed protective film on carbon steel surface by adsorp-tion according to Langmuir adsorption isotherm. SEM morphology suggested that PGEPBAPcould effectively block acid attack by chemisorption on metal surface. To evaluate the poly-mer inhibitor and potential mechanism were especially realized DFT, ESP, RDF, MD and MCsimulations.