Inhibitive properties, adsorption and surface study of butyn-1-ol and pentyn-1-ol alcohols as corrosion inhibitors for iron in HCl

Babić‐Samardžija, Ksenija; Lupu, Corina; Hackerman, Norman; Barron, Andrew R.

doi:10.1039/b416202a

Cited by 41 publications

(20 citation statements)

References 31 publications

(43 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is also clear from Fig. 10c-e that more polished surfaces are formed in the presence of inhibitors compared to uninhibited samples proving its higher inhibition efficiency [55][56][57][58].…”

Section: Scanning Electron Microscopymentioning

confidence: 99%

Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H,3,5‐di(methoxy)‐1,2,4‐triazole (ATD), BATD, and DBATD on copper metal in 1N H₂SO₄

John

Joy

Prajila

et al. 2011

Materials & Corrosion

View full text Add to dashboard Cite

The interaction of 4-amino-4H,3,5-di(methoxy)-1,2,4-triazole (ATD), (4-(benzylideneamino)-4H-1,2,4-triazole-3,5-diyl) dimethanol (BATD), and (4-(4-(dimethylamino) benzylideneamino))-4H-1,2,4-triazole-3,5-diyl) dimethanol (DBATD) on copper in 1 N sulfuric acid was investigated by potentiodynamic polarization (Tafel), ac impedance (EIS), molecular dynamic (MD) studies, and quantum chemical calculations at 300 K. Polarization studies clearly showed that ATD, BATD, and DBATD act as mixed type inhibitors. As the electron density around the inhibitor molecule increases due to substitution, the inhibition efficiency also increases correspondingly. Quantum chemical approach was used to calculate some electronic properties of these molecules to ascertain the correlation between inhibitive effect and molecular structure. Both the experimental and theoretical studies agree well in this regard and confirm that DBATD is having a better interaction with the metal surface in 1 N sulfuric acid than BATD and ATD. The adsorption behaviors of these molecules on the copper surface have been studied using MDs method and density functional theory.

show abstract

Section: Scanning Electron Microscopymentioning

confidence: 99%

Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H,3,5‐di(methoxy)‐1,2,4‐triazole (ATD), BATD, and DBATD on copper metal in 1N H₂SO₄

John

Joy

Prajila

et al. 2011

Materials & Corrosion

View full text Add to dashboard Cite

show abstract

“…The elements in the model should have a basis in the physical electrochemistry of the system [26]. The equivalent circuits for estimation of the anticorrosion performance of the coating system in 0.05 mol · L −1 NaCl solution doped and undoped with KMnO 4 are shown in Fig.…”

Section: Electrochemical Impedance Spectroscopy Testsmentioning

confidence: 99%

Inhibiting and healing effects of potassium permanganate for silane films

She

Wang

et al. 2013

Thin Solid Films

View full text Add to dashboard Cite

“…Heterocyclic compounds containing two nitrogen atoms in the molecule (pyrazole, imidazole, and their derivatives) are among the most effective corrosion inhibitors in aggressive media 2–8. The relationship between the corrosion inhibitor efficiency of heterocyclic compounds and their molecular structures has been explored through the use of electrochemical techniques 3, 5, 9 and theoretical studies 2, 6, 10. Therein, quantum chemical calculations have been widely proved to be a very powerful tool for studying inhibition mechanisms 2–6.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of the inhibitive properties of a group of benzimidazoles

Zhang

Bian

2009

Int J of Quantum Chemistry

View full text Add to dashboard Cite

ABSTRACT:In this work, a group of benzimidazoles, namely benzimidazole (BIM), 2-hexyl benzimidazole (2-HBIM), and 2-benzyl chloride benzimidazole (2-ClBBIM), have been studied using density functional theory (DFT) at the level of B3LYP with the 6-31G (d) and 6-311G (d, p) base sets in order to elucidate the different inhibition efficiencies and reactive sites of these compounds as corrosion inhibitors. Based on the calculated results, the studied molecules interact with Fe-atoms mainly in their stable pyridine-N protonated forms. It is found that the inhibition efficiencies of the stable protonated molecules involved in this study have a certain relation with some parameters, such as the highest occupied molecular orbital energy (E HOMO ) and the global hardness (). The results indicate that the C (7) atoms, as the reactive sites, receive electrons from Fe-atoms, benzene ring denote electrons to vacant orbital of Featoms. Additionally, Fukui indices and the orbital analyses suggest that 2-ClBBIM has the highest reaction activity among the three molecules, the efficiency order of three inhibitors is found to be 2-ClBBIM Ͼ 2-HBIM Ͼ BIM, which accords with experimental results.

show abstract

Inhibitive properties, adsorption and surface study of butyn-1-ol and pentyn-1-ol alcohols as corrosion inhibitors for iron in HCl

Cited by 41 publications

References 31 publications

Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H,3,5‐di(methoxy)‐1,2,4‐triazole (ATD), BATD, and DBATD on copper metal in 1N H₂SO₄

Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H,3,5‐di(methoxy)‐1,2,4‐triazole (ATD), BATD, and DBATD on copper metal in 1N H₂SO₄

Inhibiting and healing effects of potassium permanganate for silane films

Theoretical study of the inhibitive properties of a group of benzimidazoles

Contact Info

Product

Resources

About

Inhibitive properties, adsorption and surface study of butyn-1-ol and pentyn-1-ol alcohols as corrosion inhibitors for iron in HCl

Cited by 41 publications

References 31 publications

Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H,3,5‐di(methoxy)‐1,2,4‐triazole (ATD), BATD, and DBATD on copper metal in 1N H2SO4

Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H,3,5‐di(methoxy)‐1,2,4‐triazole (ATD), BATD, and DBATD on copper metal in 1N H2SO4

Inhibiting and healing effects of potassium permanganate for silane films

Theoretical study of the inhibitive properties of a group of benzimidazoles

Contact Info

Product

Resources

About

Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H,3,5‐di(methoxy)‐1,2,4‐triazole (ATD), BATD, and DBATD on copper metal in 1N H₂SO₄

Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H,3,5‐di(methoxy)‐1,2,4‐triazole (ATD), BATD, and DBATD on copper metal in 1N H₂SO₄