Quantum-Chemical Study of the Corrosion Inhibition of Mild Steel in 6% (wt/wt) HCl by means of Cyanoguanidine Derivatives

Chakrabarti, Amrita

doi:10.1179/000705984798273209

Cited by 35 publications

(10 citation statements)

References 5 publications

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“…The quantum parameters of interest included the highest occupied molecular orbital energy (E HOMO ), fraction of electron transferred (∆N), and charge of the donor atom (Z). These parameters relate directly to the inhibition efficiency [10,12,[14][15][16]. The results in Table 3 show that E HOMO , ∆N, and Z values of all selected compounds are in comparable ranges, suggesting comparable inhibition performance.…”

Section: Quantum Chemical Analysismentioning

confidence: 93%

Screening and Evaluating Environmentally-Friendly Corrosion Inhibitors for Amine-Based CO2 Absorption Process

Srinivasan¹,

Veawab²,

AdisornAroonwilas³

2018

Corrosion Inhibitors, Principles and Recent Applications

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This chapter evaluated the performance of environmentally friendly organic corrosion inhibitors on carbon steel in the amine-based carbon dioxide (CO 2 ) absorption process. The evaluation was experimentally conducted using electrochemical techniques in 5.0 kmol/m 3 monoethanolamine (MEA) solutions in the absence and presence of process contaminants, namely formate and chloride, at 80°C and 0.55 mol/mol CO 2 loading. The results show, in the absence of process contaminants, that 2-aminobenzene sulfonic acid, 3-aminobenzene sulfonic acid, 4-aminobenzene sulfonic acid, sulfapyridine, and sulfolane yielded 85-92% corrosion inhibition efficiencies, while sulfanilamide yielded the lowest efficiency of 20-42%. Sulfolane was the only tested inhibitor whose performance could be maintained in chloride-and formate-containing MEA solutions. On the contrary, the performance of 3-aminobenzene sulfonic acid and sulfapyridine was decreased by chloride. The performance of all the tested aminobenzene sulfonic acids was compromised by formate.

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Section: Quantum Chemical Analysismentioning

confidence: 93%

Screening and Evaluating Environmentally-Friendly Corrosion Inhibitors for Amine-Based CO2 Absorption Process

Srinivasan¹,

Veawab²,

AdisornAroonwilas³

2018

Corrosion Inhibitors, Principles and Recent Applications

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show abstract

“…Theoretical calculations were performed using density functional theory (DFT) provided by the DMol3 module available in Model 4.0 Material Studio of Accelrys Inc. All calculations were performed using the Perdew-Wang (PW) exchange correlation functional and a double numerical with polarization (DNP) basis set, since this was the best set available in DMol3 [24][25][26]. This basis set gives good geometry optimizations [27][28][29][30].…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

“…The search for new and more effective corrosion inhibitors requires the clarification of interactions between inhibitor molecules and metal surfaces [20][21][22][23]. Quantum chemical methods have recently become an indispensable tool in the development of new and more functional materials [24,25]. Once a relationship between the structure and reactivity is identified, any number of compounds, including those not yet manufactured, can be readily screened [24][25][26][27][28][29][30].…”

Section: Introductionmentioning

confidence: 99%

“…Quantum chemical methods have recently become an indispensable tool in the development of new and more functional materials [24,25]. Once a relationship between the structure and reactivity is identified, any number of compounds, including those not yet manufactured, can be readily screened [24][25][26][27][28][29][30]. Many scholars beleve that multiactive compounds with large molecular volume tend to give better inhibition performance [31].…”

Section: Introductionmentioning

confidence: 99%

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New Amine/Phenylglycedyl Ether Adducts for Mild Steel Protection in 1 M HCl: Experimental and Computational Study

et al. 2020

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The key objective of this study is to ascertain the effect of structure and increased molecular size on the corrosion inhibition potential of two synthesized amines, when compared to their precursor compounds. The product amines were N-(2-hydroxy-3-phenoxy) ethanolamine (NHPE), N,NÀ Di-(2-hydroxy-3-phenoxypropyl) ethanolamine (NNHPE) synthesized from monoethanolamine (MEA) and phenyl glycidyl ether (PGE) as starting materials. Both starting and product amines were characterized using FTIR spectroscopy. The corrosion inhibition potentials were assessed using experimental and quantum theoretical modeling and calculations. Some key electronic properties such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, gap energy, dipole moment and surface area, were calculated and discussed. The various approaches adopted in this study were in reasonable agreement and the following average inhibition efficiency trend was obtained: NNHPE (75.7 %) > NHPE (68.3 %) > PGE (64.2) > MEA (61.0).

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“…Corrosion is a complex phenomenon occurring at the atomic and electronic scales, and no theory exist to predict corrosion inhibition efficiency (IE). The usual approach is to conduct numerical experiments to find some fundamental electronic parameters and correlate performance of corrosion inhibitors (IE) with these parameters [1][2][3][4][5][6][7][8][9][10]. In this method the quantum chemical parameters like energy of highest occupied molecular orbital EHOMO, lowest unoccupied molecular orbital ELUMO, and dipole moment are correlated with inhibitor performance data obtained from experiments.…”

Section: Introductionmentioning

confidence: 99%

Correlation of Electronic Structure of Some Nitrogen Sulfur Derivatives with Corrosion Inhibition Performance

Quraishi¹,

Quraishi²,

Quraishi³

2009

TOCORRJ

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In this paper a correlation between performance of corrosion inhibitors and quantum chemical, thermodynamic parameters has been made. The Quantum chemical calculations were done using semi-empirical method (PM3). The Inhibition efficiency (IE) is predicted for some Nitrogen Sulfur compounds. The electronic parameters entering our model are the energy of the highest occupied molecular orbital EHOMO, the lowest unoccupied molecular orbital ELUMO and the dipole moment. All of these parameters relate to IE, so their cumulative index is correlated with IE obtained from experiments. Our method predicts IE of selected compounds with good accuracy. This approach can be useful in design and analysis of high performance inhibitors.

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Quantum-Chemical Study of the Corrosion Inhibition of Mild Steel in 6% (wt/wt) HCl by means of Cyanoguanidine Derivatives

Cited by 35 publications

References 5 publications

Screening and Evaluating Environmentally-Friendly Corrosion Inhibitors for Amine-Based CO2 Absorption Process

Screening and Evaluating Environmentally-Friendly Corrosion Inhibitors for Amine-Based CO2 Absorption Process

New Amine/Phenylglycedyl Ether Adducts for Mild Steel Protection in 1 M HCl: Experimental and Computational Study

Correlation of Electronic Structure of Some Nitrogen Sulfur Derivatives with Corrosion Inhibition Performance

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