Electrochemical and molecular modelling studies of CO2 corrosion inhibition characteristics of alkanolamine molecules for the protection of 1Cr steel

Gupta, Shivangi; Gupta, Kapil Kumar; Andersson, Martin; Yazdi, R.; Ambat, Rajan

doi:10.1016/j.corsci.2021.109999

Cited by 18 publications

(9 citation statements)

References 39 publications

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“…The inhibitor adsorption energy of the inhibitor molecules was also studied in relation to the water molecules in a similar way as done in a previous study on alkanolamines (Table 3.) [28]. The adsorption energy values relative to water molecules allow for the estimation of the ability of inhibitor molecules to replace the water molecules, which contributes to their corrosion-inhibitive properties.…”

Section: Resultsmentioning

confidence: 99%

“…In particular, appropriate methods for adsorption on metal surfaces were used [24,27]. The modelling parameters used for Fe calculations in this study were the same as the previous study on alkanolamine [28]: s6 for revPBE = 1.25; Bohr cut-off for Fe calculations = 12; and C6 vdw parameter for Fe = 159.927 [24]. The revPBE functional was used to generate all pseudopotentials (ultrasoft or PAW) and was taken from the PS Library 0.2.5 [29,30].…”

Section: Methodsmentioning

confidence: 99%

“…Similar to the previous study [28], the following equation was used to calculate adsorption energy of different inhibitor molecules: The more negative the adsorption energy, the stronger is the bond between the molecule and the surface. The MEG, 2-MI and 2-PI have different functional groups that can bind to the Fe surface (see chemical structure in Figure 1(b,c).…”

Section: Methodsmentioning

confidence: 99%

“…Similar to the previous study [28], the following equation was used to calculate adsorption energy of different inhibitor molecules:…”

Section: Computational Detailsmentioning

confidence: 99%

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Electrochemical and molecular modelling studies of corrosion inhibition characteristics of imidazolines on 1Cr steel under sweet conditions

Gupta

Yazdi

Andersson

et al. 2023

Corrosion Engineering, Science and Technology

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Organic compounds like imidazoline derivatives are commonly used as corrosion inhibitors. This study characterised the corrosion inhibition properties of two forms of imidazoline, 2-Methyl-2imidazoline (2-MI) and 2-Phenyl-2-imidazoline (2-PI), with and without the presence of mono ethylene glycol (MEG) on steel surface under CO 2 corrosion condition. Electrochemical, surface characterisation and molecular modelling were used to study corrosion inhibition properties and underlying mechanisms. In the pure form, 2-PI had higher corrosion inhibition efficiency than 2-MI, likely due to stronger adsorption to the steel surface, as confirmed by molecular modelling. The addition of MEG improved the inhibitor efficiency of both 2-MI and 2-PI.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

“…Similar to the previous study [28], the following equation was used to calculate adsorption energy of different inhibitor molecules:…”

Section: Computational Detailsmentioning

confidence: 99%

See 2 more Smart Citations

Electrochemical and molecular modelling studies of corrosion inhibition characteristics of imidazolines on 1Cr steel under sweet conditions

Gupta

Yazdi

Andersson

et al. 2023

Corrosion Engineering, Science and Technology

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show abstract

“…Ambat and co-workers reported electrochemical and molecular modeling studies of CO 2 corrosion inhibition characteristics of alkanolamine molecules (ethanolamine, diethanolamine, and triethanolamine) for the protection of 1Cr steel [158]. The DFT Organic Corrosion Inhibitors DOI: http://dx.doi.org/10.5772/intechopen.109523 calculations were performed with the Quantum Espresso package on a Fe (110) surface and a FeCO 3 (104) surface.…”

Section: Introduction To Corrosion -Basics and Advancesmentioning

confidence: 99%

Organic Corrosion Inhibitors

Sahu¹

2023

Introduction to Corrosion - Basics and Advances

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Organic corrosion inhibitors are preferred due to its environmental friendly and effectiveness at a wide range of temperatures. The efficiency of an organic inhibitor depends on the size of the organic molecule, aromaticity, type, and number of bonding atoms or groups in the molecule (either π or σ), nature and surface charge, the distribution of charge in the molecule, and type of aggressive media. The presence of polar functional groups with S, O, or N atoms in the molecule, heterocyclic compounds and pi electrons present in the molecule also increases the efficiency of these organic corrosion inhibitors. The use of computational chemistry such as density functional theory (DFT), molecular dynamic simulation (MD), Monte Carlo (MC) simulations, and quantitative structure-activity relationship (QSAR) modeling has been applied for study of corrosion inhibition properties of organic compounds. This chapter will explain about theoretical and computational study of organic compounds as corrosion inhibitors.

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A machine learning approach for forecasting the efficacy of pyridazine corrosion inhibitors

Trisnapradika,

Akrom,

Rustad

et al. 2024

Theor Chem Acc

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Electrochemical and molecular modelling studies of CO2 corrosion inhibition characteristics of alkanolamine molecules for the protection of 1Cr steel

Cited by 18 publications

References 39 publications

Electrochemical and molecular modelling studies of corrosion inhibition characteristics of imidazolines on 1Cr steel under sweet conditions

Electrochemical and molecular modelling studies of corrosion inhibition characteristics of imidazolines on 1Cr steel under sweet conditions

Organic Corrosion Inhibitors

A machine learning approach for forecasting the efficacy of pyridazine corrosion inhibitors

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