Imidazole derivatives as corrosion inhibitors for copper: A DFT and reactive force field study

Kumar, Dharmendr; Jain, Vinay; Rai, Beena

doi:10.1016/j.corsci.2020.108724

Cited by 113 publications

(31 citation statements)

References 56 publications

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“…Optimized structures and distributions of HOMO and LUMO can be seen in Figure 4. The lower value of ΔE (ΔE = ELUMO − EHOMO) Further study of the metal-inhibitor interactions regarding the studied compounds was conducted by Kumar et al [48] using density functional theory (DFT) and reactive force fields (ReaxFF). The adsorption of imidazole, purine, adenine, and 6-benzylaminopurine on the Cu (111) surface was simulated as well as the interactions of the surface with molecules of inhibitors.…”

Section: Chloride Mediamentioning

confidence: 99%

Electrochemical Analysis of the Influence of Purines on Copper, Steel and Some Other Metals Corrosion

Mihajlović¹,

Tasić²,

Radovanović³

et al. 2022

Metals

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Metals stability and corrosion resistance are very important factors that influence the possibility of their applications. In order to study and foresee the behavior of metals during various applications in all kinds of conditions and media, numerous approaches and techniques are developed and applied. Among those techniques, electrochemical measurements nowadays have a dominant role since they are proved to be highly efficient, reliable, fast, relatively low-cost, and easy regarding the preparation and execution of measurements. Besides that, they also provide quite a good amount of data regarding the effect and the mechanism of the reactions that metals interact in. Metals corrosion is reduced by various methods, one of the most frequently used ones is the application of corrosion inhibitors. Usually, organic compounds are studied as potential corrosion inhibitors, and at the moment the focus is on the effect on the environment. Hence, environmentally friendly and non-toxic inhibitors are important research topics. Purines, since they are the group of bioorganic compounds found in numerous biochemical structures such as DNA and RNA, present a very interesting possible solution and are studied as inhibitors of corrosion for copper, steel, aluminum, etc., as well as for some metal alloys. Data obtained and available up until the present are presented and discussed in this review.

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Section: Chloride Mediamentioning

confidence: 99%

Electrochemical Analysis of the Influence of Purines on Copper, Steel and Some Other Metals Corrosion

Mihajlović¹,

Tasić²,

Radovanović³

et al. 2022

Metals

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“…The space and electronic structure of the molecule are important factors that determine whether the surfactant is effective as a collector. Recently, density functional theory (DFT) is an effective and convenient quantum mechanical method to explain the interaction mechanism between minerals and collectors 45,47 . The optimized geometric structures of the AAT + and DA + were shown in Fig.…”

Section: Dft Calculationmentioning

confidence: 99%

Parachute structure trisiloxane surfactant: synthesis and its use in reverse flotation of iron ore

Huang

Zhang

Burov

et al. 2021

Preprint

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No single element has exerted such a deep influence on social organization of mankind as iron. Magnetite is concentrated by froth flotation and used as a raw material to produce iron. However, the conventional surfactants used in the flotation process often lead to the weak collecting performance due to their analogous alkyl hydrophobic group. Here, we report a new trisiloxane surfactant N-(β-aminoethyl)-γ-aminopropyltrisiloxane (AAT) in magnetite flotation, which was compared with the traditional collector dodecylamine (DA). The flotation test results showed that AAT had excellent collecting ability and selectivity for quartz against magnetite. Magnetite concentrate with TFe recovery of 84.79%, TFe grade of 68.84% and SiO2 grade of 6.15% was obtained by using 150 g/t AAT. Density functional theory calculations suggested reactive site of AAT was cationic –CH2N+H3 group, and AAT showed a higher positive grouping Mulliken charge and chemical reactivity that may promote its flotation performance.

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“…A layer of oxide formed on the surface of copper in the presence of oxygen shows resistance to corrosion 7 – 9 . Nevertheless, restrictions in protecting and susceptibility to various corrosions, including uniform and pitting under specific corrosive species are some problems with copper oxide 10 – 12 . Besides, the copper corrosion procedure is accompanied by thermal activation in which copper dissolution kinetic increases due to increased temperature, and copper oxide stability is dependent on the temperature variations 13 .…”

Section: Introductionmentioning

confidence: 99%

A study on synergistic effect of chloride and sulfate ions on copper corrosion by using electrochemical noise in asymmetric cells

Sajadi

Saheb

Shahidi

2022

Sci Rep

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The current study includes a systematic examination of copper corrosion initially in each of NaCl and Na2SO4 solutions separately and then in the mixture solution of Cl− and SO42− ions as aggressive ions. Electrochemical current noise (ECN) signals resulting from asymmetric (Asy) as well as symmetric (Sym) cells have been interpreted using wavelet transform (WT) along with statistical procedures. The signals have been detrended and the decomposition of every signal has been carried out into 8 crystals. Then the standard deviation of every crystal has been illustrated with the standard deviation of partial signal (SDPS) plots. The Asy electrodes increased the pitting detection on copper compared with the Sym ones, indicating higher efficiency of the Asy electrodes. Asymmetric-copper electrodes have been studied using SDPS plots at different temperatures (40, 60, as well as 80 °C). Finally, in order to partly understand the effect of Cl− and SO42− ions on the corrosion of copper, the stabilization of Cu2+ cations by Cl− and SO42− ions in aqueous solutions have been modeled by DFT calculations. The derived results are in accordance with the experimental data.

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Imidazole derivatives as corrosion inhibitors for copper: A DFT and reactive force field study

Cited by 113 publications

References 56 publications

Electrochemical Analysis of the Influence of Purines on Copper, Steel and Some Other Metals Corrosion

Electrochemical Analysis of the Influence of Purines on Copper, Steel and Some Other Metals Corrosion

Parachute structure trisiloxane surfactant: synthesis and its use in reverse flotation of iron ore

A study on synergistic effect of chloride and sulfate ions on copper corrosion by using electrochemical noise in asymmetric cells

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