Heteroatomic organic compound as a novel corrosion inhibitor for carbon steel in sulfuric acid: Detail experimental, surface, molecular docking and computational studies

Ambrish Singh; K. R. Ansari; Ismat H. Ali; Brahim EL Ibrahimi; Neeta Raj Sharma; Anu Bansal; Abdullah K. Alanazi; Muhammad Younas; Aeshah H. Alamri; Yuanhua Lin

doi:10.1016/j.colsurfa.2023.131692

Heteroatomic organic compound as a novel corrosion inhibitor for carbon steel in sulfuric acid: Detail experimental, surface, molecular docking and computational studies

Ambrish Singh, K. R. Ansari^*, Ismat H. Ali, Brahim EL Ibrahimi, Neeta Raj Sharma, Anu Bansal, Abdullah K. Alanazi, Muhammad Younas, Aeshah H. Alamri, Yuanhua Lin

^*Corresponding author for this work

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Abstract

The prime objective of the present research is to explore the green synthesis of nitrogen, oxygen, and sulfur-containing heteroatomic organic compound (TMP) using the ultrasound method and its application as a novel corrosion inhibitor for carbon steel in 1 M H₂SO₄ under hydrodynamic conditions at 1500 rpm. The performance ability of TMP rises from 42.80 % (without TMP) to 92.80 % (with TMP)/96.67 % (with TMP+KI). The TMP depicted the cathodic inhibitive nature. The charge transfer resistance (R_ct) changes from 28.7 Ω cm⁻¹ to 190.4 Ω cm⁻¹ with the falling of double layer capacitance (C_dl) from 46 μF cm⁻² to 28 μF cm⁻² on the introduction of TMP supports the adsorption of TMP molecules at the active sites of the carbon steel surface. The molecular adsorption of TMP is governed by El-Awady isotherm. The results of the surface analysis support the creation of an inhibitive layer of TMP over the carbon steel surface. Density Functional Theory (DFT) and Monte Carlo simulations (MCS) calculations were further performed to justify the experimental results. Molecular docking was used to analyze the TMP and sulfate-reducing bacteria (SRB) protein interaction.

Original language	English
Article number	131692
Journal	Colloids and Surfaces A: Physicochemical and Engineering Aspects
Volume	673
DOIs	https://doi.org/10.1016/j.colsurfa.2023.131692
State	Published - 20 Sep 2023

Bibliographical note

Funding Information:
The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through a research group program under grant number R.G.P. 2/271/44 .

Publisher Copyright:
© 2023 Elsevier B.V.

Keywords

Carbon steel
DFT
MCS
Molecular docking
TMP

ASJC Scopus subject areas

Surfaces and Interfaces
Physical and Theoretical Chemistry
Colloid and Surface Chemistry

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10.1016/j.colsurfa.2023.131692

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Singh, A., Ansari, K. R., Ali, I. H., EL Ibrahimi, B., Sharma, N. R., Bansal, A., Alanazi, A. K., Younas, M., Alamri, A. H., & Lin, Y. (2023). Heteroatomic organic compound as a novel corrosion inhibitor for carbon steel in sulfuric acid: Detail experimental, surface, molecular docking and computational studies. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 673, Article 131692. https://doi.org/10.1016/j.colsurfa.2023.131692

@article{950930c625db4896bb9b168f3241bf1b,

title = "Heteroatomic organic compound as a novel corrosion inhibitor for carbon steel in sulfuric acid: Detail experimental, surface, molecular docking and computational studies",

abstract = "The prime objective of the present research is to explore the green synthesis of nitrogen, oxygen, and sulfur-containing heteroatomic organic compound (TMP) using the ultrasound method and its application as a novel corrosion inhibitor for carbon steel in 1 M H2SO4 under hydrodynamic conditions at 1500 rpm. The performance ability of TMP rises from 42.80 % (without TMP) to 92.80 % (with TMP)/96.67 % (with TMP+KI). The TMP depicted the cathodic inhibitive nature. The charge transfer resistance (Rct) changes from 28.7 Ω cm−1 to 190.4 Ω cm−1 with the falling of double layer capacitance (Cdl) from 46 μF cm−2 to 28 μF cm−2 on the introduction of TMP supports the adsorption of TMP molecules at the active sites of the carbon steel surface. The molecular adsorption of TMP is governed by El-Awady isotherm. The results of the surface analysis support the creation of an inhibitive layer of TMP over the carbon steel surface. Density Functional Theory (DFT) and Monte Carlo simulations (MCS) calculations were further performed to justify the experimental results. Molecular docking was used to analyze the TMP and sulfate-reducing bacteria (SRB) protein interaction.",

keywords = "Carbon steel, DFT, MCS, Molecular docking, TMP",

author = "Ambrish Singh and Ansari, {K. R.} and Ali, {Ismat H.} and {EL Ibrahimi}, Brahim and Sharma, {Neeta Raj} and Anu Bansal and Alanazi, {Abdullah K.} and Muhammad Younas and Alamri, {Aeshah H.} and Yuanhua Lin",

note = "Funding Information: The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through a research group program under grant number R.G.P. 2/271/44 . Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

year = "2023",

month = sep,

day = "20",

doi = "10.1016/j.colsurfa.2023.131692",

language = "English",

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Singh, A, Ansari, KR, Ali, IH, EL Ibrahimi, B, Sharma, NR, Bansal, A, Alanazi, AK, Younas, M, Alamri, AH & Lin, Y 2023, 'Heteroatomic organic compound as a novel corrosion inhibitor for carbon steel in sulfuric acid: Detail experimental, surface, molecular docking and computational studies', Colloids and Surfaces A: Physicochemical and Engineering Aspects, vol. 673, 131692. https://doi.org/10.1016/j.colsurfa.2023.131692

Heteroatomic organic compound as a novel corrosion inhibitor for carbon steel in sulfuric acid: Detail experimental, surface, molecular docking and computational studies. / Singh, Ambrish; Ansari, K. R.; Ali, Ismat H. et al.
In: Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 673, 131692, 20.09.2023.

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

TY - JOUR

T1 - Heteroatomic organic compound as a novel corrosion inhibitor for carbon steel in sulfuric acid

T2 - Detail experimental, surface, molecular docking and computational studies

AU - Singh, Ambrish

AU - Ansari, K. R.

AU - Ali, Ismat H.

AU - EL Ibrahimi, Brahim

AU - Sharma, Neeta Raj

AU - Bansal, Anu

AU - Alanazi, Abdullah K.

AU - Younas, Muhammad

AU - Alamri, Aeshah H.

AU - Lin, Yuanhua

N1 - Funding Information: The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through a research group program under grant number R.G.P. 2/271/44 . Publisher Copyright: © 2023 Elsevier B.V.

PY - 2023/9/20

Y1 - 2023/9/20

N2 - The prime objective of the present research is to explore the green synthesis of nitrogen, oxygen, and sulfur-containing heteroatomic organic compound (TMP) using the ultrasound method and its application as a novel corrosion inhibitor for carbon steel in 1 M H2SO4 under hydrodynamic conditions at 1500 rpm. The performance ability of TMP rises from 42.80 % (without TMP) to 92.80 % (with TMP)/96.67 % (with TMP+KI). The TMP depicted the cathodic inhibitive nature. The charge transfer resistance (Rct) changes from 28.7 Ω cm−1 to 190.4 Ω cm−1 with the falling of double layer capacitance (Cdl) from 46 μF cm−2 to 28 μF cm−2 on the introduction of TMP supports the adsorption of TMP molecules at the active sites of the carbon steel surface. The molecular adsorption of TMP is governed by El-Awady isotherm. The results of the surface analysis support the creation of an inhibitive layer of TMP over the carbon steel surface. Density Functional Theory (DFT) and Monte Carlo simulations (MCS) calculations were further performed to justify the experimental results. Molecular docking was used to analyze the TMP and sulfate-reducing bacteria (SRB) protein interaction.

AB - The prime objective of the present research is to explore the green synthesis of nitrogen, oxygen, and sulfur-containing heteroatomic organic compound (TMP) using the ultrasound method and its application as a novel corrosion inhibitor for carbon steel in 1 M H2SO4 under hydrodynamic conditions at 1500 rpm. The performance ability of TMP rises from 42.80 % (without TMP) to 92.80 % (with TMP)/96.67 % (with TMP+KI). The TMP depicted the cathodic inhibitive nature. The charge transfer resistance (Rct) changes from 28.7 Ω cm−1 to 190.4 Ω cm−1 with the falling of double layer capacitance (Cdl) from 46 μF cm−2 to 28 μF cm−2 on the introduction of TMP supports the adsorption of TMP molecules at the active sites of the carbon steel surface. The molecular adsorption of TMP is governed by El-Awady isotherm. The results of the surface analysis support the creation of an inhibitive layer of TMP over the carbon steel surface. Density Functional Theory (DFT) and Monte Carlo simulations (MCS) calculations were further performed to justify the experimental results. Molecular docking was used to analyze the TMP and sulfate-reducing bacteria (SRB) protein interaction.

KW - Carbon steel

KW - DFT

KW - MCS

KW - Molecular docking

KW - TMP

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VL - 673

JO - Colloids and Surfaces A: Physicochemical and Engineering Aspects

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ER -

Heteroatomic organic compound as a novel corrosion inhibitor for carbon steel in sulfuric acid: Detail experimental, surface, molecular docking and computational studies

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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