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

doi:10.1016/j.heliyon.2019.e01340

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

69 Scopus citations

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 ⁻³ M) 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.

Original language	English
Article number	e01340
Journal	Heliyon
Volume	5
Issue number	3
DOIs	https://doi.org/10.1016/j.heliyon.2019.e01340
State	Published - Mar 2019
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2019

Keywords

Inorganic chemistry
Materials chemistry
Theoretical chemistry

ASJC Scopus subject areas

General

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10.1016/j.heliyon.2019.e01340

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Dagdag, O., El Harfi, A., El Gouri, M., Safi, Z., Jalgham, R. T. T., Wazzan, N., Verma, C., Ebenso, E. E., & Pramod Kumar, U. (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. Heliyon, 5(3), Article e01340. https://doi.org/10.1016/j.heliyon.2019.e01340

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title = "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 −3 M) 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.",

keywords = "Inorganic chemistry, Materials chemistry, Theoretical chemistry",

author = "Omar Dagdag and {El Harfi}, Ahmed and {El Gouri}, Mustapha and Zaki Safi and Jalgham, {Ramzi T.T.} and Nuha Wazzan and Chandrabhan Verma and Ebenso, {E. E.} and {Pramod Kumar}, U.",

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year = "2019",

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doi = "10.1016/j.heliyon.2019.e01340",

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Dagdag, O, El Harfi, A, El Gouri, M, Safi, Z, Jalgham, RTT, Wazzan, N, Verma, C, Ebenso, EE & Pramod Kumar, U 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', Heliyon, vol. 5, no. 3, e01340. https://doi.org/10.1016/j.heliyon.2019.e01340

TY - JOUR

T1 - Anticorrosive properties of Hexa (3-methoxy propan-1,2-diol) cyclotri-phosphazene compound for carbon steel in 3% NaCl medium

T2 - gravimetric, electrochemical, DFT and Monte Carlo simulation studies

AU - Dagdag, Omar

AU - El Harfi, Ahmed

AU - El Gouri, Mustapha

AU - Safi, Zaki

AU - Jalgham, Ramzi T.T.

AU - Wazzan, Nuha

AU - Verma, Chandrabhan

AU - Ebenso, E. E.

AU - Pramod Kumar, U.

PY - 2019/3

Y1 - 2019/3

N2 - 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 −3 M) 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.

AB - 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 −3 M) 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.

KW - Inorganic chemistry

KW - Materials chemistry

KW - Theoretical chemistry

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DO - 10.1016/j.heliyon.2019.e01340

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AN - SCOPUS:85062810277

SN - 2405-8440

VL - 5

JO - Heliyon

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ER -

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

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Keywords

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