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

Omar Dagdag; Ahmed El Harfi; Mustapha El Gouri; Zaki Safi; Ramzi T.T. Jalgham; Nuha Wazzan; Chandrabhan Verma; E.E. Ebenso; U. Pramod Kumar

Heliyon (Mar 2019)

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

Omar Dagdag,
Ahmed El Harfi,
Mustapha El Gouri,
Zaki Safi,
Ramzi T.T. Jalgham,
Nuha Wazzan,
Chandrabhan Verma,
E.E. Ebenso,
U. Pramod Kumar

Affiliations

Omar Dagdag: Laboratory of Agroresources, Polymers and Process Engineering, Department of Chemistry, Faculty of Science, Ibn Tofail University, BP 133, 14000 Kenitra, Morocco; Corresponding author.
Ahmed El Harfi: Laboratory of Agroresources, Polymers and Process Engineering, Department of Chemistry, Faculty of Science, Ibn Tofail University, BP 133, 14000 Kenitra, Morocco
Mustapha El Gouri: Laboratory of Process, Renewable Energy and Environment, Department of Process Engineering, Height School of Technology, Sidi Mohammed Ben Abdallah University, P.O. Box 2427, 30000, Fez, Morocco
Zaki Safi: Al Azhar University-Gaza, Chemistry Department, Faculty of Science, P.O Box 1277, Gaza, Palestine; Corresponding author.
Ramzi T.T. Jalgham: Department of Oil and Gas, Faculty of Engineering, Bani Walid University, Bani Walid, Libya
Nuha Wazzan: King Abdulaziz University, Chemistry Department, Faculty of Science, P.O Box 42805, Jeddah, 21589, Saudi Arabia
Chandrabhan Verma: Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Natural and Agricultural Sciences, North-West University, Private Bag X2046, Mmabatho, 2735, South Africa; Department of Chemistry, Faculty of Natural and Agricultural Sciences, School of Chemical and Physical Sciences, North-West University, Private Bag X2046, Mmabatho 2735, South Africa
E.E. Ebenso: Material Science Innovation & Modelling (MaSIM) Research Focus Area, Faculty of Natural and Agricultural Sciences, North-West University, Private Bag X2046, Mmabatho, 2735, South Africa; Department of Chemistry, Faculty of Natural and Agricultural Sciences, School of Chemical and Physical Sciences, North-West University, Private Bag X2046, Mmabatho 2735, South Africa
U. Pramod Kumar: Department of Chemistry SRM Research Institute, SRM Institute of Science and Technology, Kattankulathur, Chennai, 603203, India

Journal volume & issue: Vol. 5, no. 3
p. e01340

Abstract

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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.

Published in Heliyon

ISSN: 2405-8440 (Online)
Publisher: Elsevier
Country of publisher: United Kingdom
LCC subjects: Science: Science (General); Social Sciences: Social sciences (General)
Website: https://www.cell.com/heliyon/home

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