Corrosion inhibition and adsorption behavior of 5-(Phenylthio)-3H-pyrrole-4-carbonitriles on mild steel surface in 1M H2SO4: Experimental and computational approach

Chandrabhan Verma; M. A. Quraishi; Rishi Korde

Corrosion inhibition and adsorption behavior of 5-(Phenylthio)-3H-pyrrole-4-carbonitriles on mild steel surface in 1M H₂SO₄: Experimental and computational approach

Chandrabhan Verma
, M. A. Quraishi^*
, Rishi Korde

^*Corresponding author for this work

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

3 Scopus citations

Abstract

Present study describes the effect of electron donating hydroxyl (-OH) group (s) on adsorption behavior of three 5-(phenylthio)-3H-pyrrole-4-carbonitriles (PPCs) on mild steel corrosion in 1 M H₂SO₄ using gravimetric, Tafel polarization and impedance spectroscopy (EIS), quantum chemical calculations and molecular dynamics simulations methods. The inhibitors showed the maximum efficiency of 91.32%, 92.97% and 94.62% for PPC-I, PPC-II and PPC-III, respectively at 1.29×10^-4 mol/L concentration and behaved as mixed type inhibitors. Adsorption of studied inhibitors on mild steel surface followed the Langmuir adsorption isotherm. The quantum chemical calculation parameters such as E_HOMO, E_LUMO, ΔE, global harness, softness, electronegativity and fraction of electron transfer (DN) were calculated using DFT method to correlate the electronic properties with the adsorption behavior of studied molecules. The adsorption behavior of the inhibitor molecules was further supported by their adsorption energies using molecular dynamics simulations method.

Original language	English
Pages (from-to)	1012-1032
Number of pages	21
Journal	Analytical and Bioanalytical Electrochemistry
Volume	8
Issue number	8
State	Published - 31 Dec 2016
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2016 by CEE (Center of Excellence in Electrochemistry).

Keywords

Adsorption
EIS/Tafel
Quantum chemical calculations and molecular dynamics simulations

ASJC Scopus subject areas

Analytical Chemistry
Electrochemistry

Cite this

@article{d746bcdb0bdc4c018dbdfc09f1ad6a55,

title = "Corrosion inhibition and adsorption behavior of 5-(Phenylthio)-3H-pyrrole-4-carbonitriles on mild steel surface in 1M H2SO4: Experimental and computational approach",

abstract = "Present study describes the effect of electron donating hydroxyl (-OH) group (s) on adsorption behavior of three 5-(phenylthio)-3H-pyrrole-4-carbonitriles (PPCs) on mild steel corrosion in 1 M H2SO4 using gravimetric, Tafel polarization and impedance spectroscopy (EIS), quantum chemical calculations and molecular dynamics simulations methods. The inhibitors showed the maximum efficiency of 91.32\%, 92.97\% and 94.62\% for PPC-I, PPC-II and PPC-III, respectively at 1.29×10-4 mol/L concentration and behaved as mixed type inhibitors. Adsorption of studied inhibitors on mild steel surface followed the Langmuir adsorption isotherm. The quantum chemical calculation parameters such as EHOMO, ELUMO, ΔE, global harness, softness, electronegativity and fraction of electron transfer (DN) were calculated using DFT method to correlate the electronic properties with the adsorption behavior of studied molecules. The adsorption behavior of the inhibitor molecules was further supported by their adsorption energies using molecular dynamics simulations method.",

keywords = "Adsorption, EIS/Tafel, Quantum chemical calculations and molecular dynamics simulations",

author = "Chandrabhan Verma and Quraishi, \{M. A.\} and Rishi Korde",

note = "Publisher Copyright: {\textcopyright} 2016 by CEE (Center of Excellence in Electrochemistry).",

year = "2016",

month = dec,

day = "31",

language = "English",

volume = "8",

pages = "1012--1032",

journal = "Analytical and Bioanalytical Electrochemistry",

issn = "2008-4226",

publisher = "Center of Excellence in Electrochemistry, Univ. of Tehran",

number = "8",

}

Corrosion inhibition and adsorption behavior of 5-(Phenylthio)-3H-pyrrole-4-carbonitriles on mild steel surface in 1M H₂SO₄: Experimental and computational approach. / Verma, Chandrabhan; Quraishi, M. A.; Korde, Rishi.
In: Analytical and Bioanalytical Electrochemistry, Vol. 8, No. 8, 31.12.2016, p. 1012-1032.

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

TY - JOUR

T1 - Corrosion inhibition and adsorption behavior of 5-(Phenylthio)-3H-pyrrole-4-carbonitriles on mild steel surface in 1M H2SO4

T2 - Experimental and computational approach

AU - Verma, Chandrabhan

AU - Quraishi, M. A.

AU - Korde, Rishi

PY - 2016/12/31

Y1 - 2016/12/31

N2 - Present study describes the effect of electron donating hydroxyl (-OH) group (s) on adsorption behavior of three 5-(phenylthio)-3H-pyrrole-4-carbonitriles (PPCs) on mild steel corrosion in 1 M H2SO4 using gravimetric, Tafel polarization and impedance spectroscopy (EIS), quantum chemical calculations and molecular dynamics simulations methods. The inhibitors showed the maximum efficiency of 91.32%, 92.97% and 94.62% for PPC-I, PPC-II and PPC-III, respectively at 1.29×10-4 mol/L concentration and behaved as mixed type inhibitors. Adsorption of studied inhibitors on mild steel surface followed the Langmuir adsorption isotherm. The quantum chemical calculation parameters such as EHOMO, ELUMO, ΔE, global harness, softness, electronegativity and fraction of electron transfer (DN) were calculated using DFT method to correlate the electronic properties with the adsorption behavior of studied molecules. The adsorption behavior of the inhibitor molecules was further supported by their adsorption energies using molecular dynamics simulations method.

AB - Present study describes the effect of electron donating hydroxyl (-OH) group (s) on adsorption behavior of three 5-(phenylthio)-3H-pyrrole-4-carbonitriles (PPCs) on mild steel corrosion in 1 M H2SO4 using gravimetric, Tafel polarization and impedance spectroscopy (EIS), quantum chemical calculations and molecular dynamics simulations methods. The inhibitors showed the maximum efficiency of 91.32%, 92.97% and 94.62% for PPC-I, PPC-II and PPC-III, respectively at 1.29×10-4 mol/L concentration and behaved as mixed type inhibitors. Adsorption of studied inhibitors on mild steel surface followed the Langmuir adsorption isotherm. The quantum chemical calculation parameters such as EHOMO, ELUMO, ΔE, global harness, softness, electronegativity and fraction of electron transfer (DN) were calculated using DFT method to correlate the electronic properties with the adsorption behavior of studied molecules. The adsorption behavior of the inhibitor molecules was further supported by their adsorption energies using molecular dynamics simulations method.

KW - Adsorption

KW - EIS/Tafel

KW - Quantum chemical calculations and molecular dynamics simulations

UR - https://www.scopus.com/pages/publications/85008391635

M3 - Article

AN - SCOPUS:85008391635

SN - 2008-4226

VL - 8

SP - 1012

EP - 1032

JO - Analytical and Bioanalytical Electrochemistry

JF - Analytical and Bioanalytical Electrochemistry

IS - 8

ER -