Electrochemical and DFT studies of β-amino-alcohols as corrosion inhibitors for brass

Gao, Guo; Liang, Chenghao

doi:10.1016/j.electacta.2006.12.058

Cited by 340 publications

(136 citation statements)

References 24 publications

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“…Some authors state that the inhibition efficiency increases with increasing value of the dipole moment (which depends on the type and nature of molecules considered) but in most cases no significant relationship has been found between the dipole moment values and the %IE. Besides, there is a lack of agreement in literature on the correlation between dipole moment and %IE [13,60,68]. Interestingly, in this study we have obtained the order : SMR < SPY < STI < SAM which means that lower values of dipole moment favors accumulation of the inhibitor on the surface layer and hence increases %IE.…”

Section: Resultsmentioning

confidence: 45%

“…Recently, density functional theory (DFT) has been used to analyze the characteristics of the inhibitor/surface mechanism and to describe the structural nature of the inhibitor in the corrosion process [31,[56][57][58][59][60][61][62][63][64][65][66][67][68]. Furthermore, DFT is considered a very useful technique to probe the inhibitor/surface interaction as well as to analyze the experimental data.…”

Section: Calculation Methodsmentioning

confidence: 99%

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Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Ebenso

Arslan

Kandemi̇rlı

et al. 2010

Int J of Quantum Chemistry

149

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Density functional theory (DFT) at the B3LYP/6-31G (d,p) and BP86/ CEP-31G* basis set levels and ab initio calculations using the RHF/6-31G (d,p) methods were performed on four sulfonamides (namely sulfaacetamide (SAM), sulfapyridine (SPY), sulfamerazine (SMR), and sulfathiazole (STI)) used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies (%IE). The order of inhibition efficiency obtained was SMR > SPY > STI > SAM which corresponded with the order of most of the calculated quantum chemical parameters namely E HOMO (highest occupied molecular orbital energy), E LUMO (lowest unoccupied molecular orbital energy), the energy gap (DE), the Mulliken charges on the C, O, N, S atoms, hardness (g), softness (S), polarizability (a), dipole moment (l), total energy change (DE T ), electrophilicity (x), electron affinity (A), ionization potential (I), the absolute electronegativity (v), and the fraction of electrons transferred (DN). Quantitative structure activity relationship (QSAR) approach has been used and a correlation of the composite index of some of the quantum chemical parameters was performed to characterize the inhibition performance of the sulfonamides studied. The results showed that the %IE of the sulfonamides was closely related to some of the quantum chemical parameters but with varying degrees/order. The calculated %IE of the sulfonamides studied was found to be close to their experimental corrosion inhibition efficiencies. The experimental data obtained fits the Langmuir adsorption isotherm. The negative sign of the E HOMO values and other thermodynamic parameters obtained indicates that the data obtained supports physical adsorption mechanism.

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Section: Resultsmentioning

confidence: 45%

Section: Calculation Methodsmentioning

confidence: 99%

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Ebenso

Arslan

Kandemi̇rlı

et al. 2010

Int J of Quantum Chemistry

149

View full text Add to dashboard Cite

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“…The corrosion of zinc strips in hydrochloric acid was studied by weight loss measurements using equations (1), (2), and the corrosion rates (g/min) of zinc were plotted against time (min) and as shown below in Fig.(1). The corrosion inhibitor is a chemical substance that interacts with the metal surface by an adsorption process protecting metal surface by forming film [9,10].…”

Section: Resultsmentioning

confidence: 99%

“…Also, industrial processes such as scale removal and cleaning of zinc surfaces with acidic solutions expose zinc to corrosion. Therefore, in order to protect the metal from corrosion, the use of inhibitors is necessary [2]. To reduce corrosion must use corrosion inhibitor; a corrosion inhibitor is a chemical compound which is designed to protect a metal or alloy from corrosion.…”

Section: Introductionmentioning

confidence: 99%

Corrosion Inhibition of Zinc Metal in 2M Hydrochloric Acid Solution by Using GuaifenesinDrug as an Inhibitor and Theoretical Calculations

Adil

2015

JNUS

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The inhibition of the corrosion of Zinc in 2 M HCl by guaifenesin has been investigated at room temperature using weight loss measurements. Results obtained showed that guaifenesin is a good inhibitor and its inhibition efficiency (IE %) increased with the increase of inhibitor concentration since it was 81%. At 300 ppm.The surface coverage was 0.81 at 300 ppm inhibitor concentration; hence the optimum concentration was 300 ppm.Theoretical calculations investigate by studying the relationship between molecular structure and inhibition efficiency by using semi-empirical molecular quantum calculations within the PM3 method as implemented in HyperChem package.

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“…Smaller the value of ΔE of an inhibitor, higher is the inhibition efficiency of that inhibitor. It has been reported that, large values of the dipole moment will enhance corrosion inhibition [26][27][28] .…”

Section: Quantum Mechanical Studiesmentioning

confidence: 99%

The Influence of Macro thiourea Derivative on the Corrosion of Mild Steel in Marine Environment

Karthikeyan¹,

Jeeva²,

Hu³

et al. 2012

Orientjchem.

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The influence of 1-O-Tolyl-3,3 diethyl thiourea (TDETU) on corrosion of mild steel in marine water (5% NaCl) has been studied using weight loss measurements and various electrochemical techniques. The compound inhibited the steel corrosion in salt water. Potentiodynamic polarization studies clearly indicated that TDETU behaved as a cathodic inhibitor. Electrochemical impedance spectroscopy was used to investigate the mechanism of corrosion inhibition. A chemdraw 3D simulation technique used to run the quantum mechanical analysis and established correlation's between different types of descriptors and measured corrosion inhibition efficiency for the compound. The use of this method substantiates the inhibition efficiencies of the compounds determined by electrochemical methods. AFM studies confirmed that the adsorption of the inhibitor reduces surface roughness on mild steel.

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Electrochemical and DFT studies of β-amino-alcohols as corrosion inhibitors for brass

Cited by 340 publications

References 24 publications

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Corrosion Inhibition of Zinc Metal in 2M Hydrochloric Acid Solution by Using GuaifenesinDrug as an Inhibitor and Theoretical Calculations

The Influence of Macro thiourea Derivative on the Corrosion of Mild Steel in Marine Environment

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