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

Rachid Hsissou; Said Abbout; Rajaa Seghiri; Malak Rehioui; Avni Berisha; Hamid Erramli; Mohammed Assouag; Ahmed Elharfi

Journal of Materials Research and Technology (May 2020)

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

Rachid Hsissou,
Said Abbout,
Rajaa Seghiri,
Malak Rehioui,
Avni Berisha,
Hamid Erramli,
Mohammed Assouag,
Ahmed Elharfi

Affiliations

Rachid Hsissou: Laboratory of Agricultural Resources, Polymers and Process Engineering, Team of Organic Chemistry and Polymer, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, BP 133, 14000, Kenitra, Morocco; Team of Innovative Materials and Mechanical Manufacturing Process, ENSAM, Moulay Ismail University, BP 15290, Al Mansour, Meknes, Morocco; Corresponding author.
Said Abbout: Laboratory of Materials, Electrochemistry and Environment, Team of Corrosion, Protection and Environment, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, BP 133, 14000, Kenitra, Morocco
Rajaa Seghiri: Laboratory of Agricultural Resources, Polymers and Process Engineering, Team of Organic Chemistry and Polymer, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, BP 133, 14000, Kenitra, Morocco
Malak Rehioui: Laboratory of Materials, Electrochemistry and Environment, Team of Corrosion, Protection and Environment, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, BP 133, 14000, Kenitra, Morocco
Avni Berisha: Department of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000 Prishtina, Kosovo
Hamid Erramli: Laboratory of Materials, Electrochemistry and Environment, Team of Corrosion, Protection and Environment, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, BP 133, 14000, Kenitra, Morocco
Mohammed Assouag: Team of Innovative Materials and Mechanical Manufacturing Process, ENSAM, Moulay Ismail University, BP 15290, Al Mansour, Meknes, Morocco
Ahmed Elharfi: Laboratory of Agricultural Resources, Polymers and Process Engineering, Team of Organic Chemistry and Polymer, Department of Chemistry, Faculty of Sciences, Ibn Tofail University, BP 133, 14000, Kenitra, Morocco

Journal volume & issue: Vol. 9, no. 3
pp. 2691 – 2703

Abstract

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Pentaglycidyl ether pentabisphenol A of phosphorus (PGEPBAP) phosphorus polymer was investigated as corrosion inhibition for carbon steel in aggressive solution using potentiodynamic 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 10−3 M concentration of PGEPBA phosphorus polymer are 94.18 %, 91.79 % and 91.3 %, respectively. ΔEcorr (23.7 mV) value of PGEPBAP phosphorus polymer is lower than 85 mV has been assigned to mixed type inhibitor. PGEPBAP formed protective film on carbon steel surface by adsorption according to Langmuir adsorption isotherm. SEM morphology suggested that PGEPBAP could effectively block acid attack by chemisorption on metal surface. To evaluate the polymer inhibitor and potential mechanism were especially realized DFT, ESP, RDF, MD and MC simulations.

Published in Journal of Materials Research and Technology

ISSN: 2238-7854 (Print); 2214-0697 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Technology: Mining engineering. Metallurgy
Website: https://www.journals.elsevier.com/journal-of-materials-research-and-technology/

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