A combined experimental and theoretical study of papain as a biological eco-friendly inhibitor for copper corrosion in H2SO4 medium

Gao, Lanzhou; Peng, Shini; Huang, Xiaomei; Gong, Zhili

doi:10.1016/j.apsusc.2020.145446

Cited by 122 publications

(14 citation statements)

References 64 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Figure 7(b) shows the equilibrium adsorption configuration of the protective films with various structures: b1 is no electrostatic interaction with Ca 2+ ions structures, b2 is electrostatic interaction with one Ca 2+ ion, and b3 is electrostatic interaction with two Ca 2+ ions. The adsorption energy of the surface is calculated in the following equation: 38,39

{normalE}_{binding} = - {normalE}_{interaction} = - [{normalE}_{total} - ({normalE}_{surface} + {normalE}_{organ})]

where E binding is the binding energy of the molecule to the Al surface; E total is the total energy of the entire simulation system; E surface is the energy of Al substrate; E organ is the energy of inhibitor molecules.…”

Section: Resultsmentioning

confidence: 99%

“…37 Figure 7(b) shows the equilibrium adsorption configuration of the protective films with various structures: b1 is no electrostatic interaction with Ca 2+ ions structures, b2 is electrostatic interaction with one Ca 2+ ion, and b3 is electrostatic interaction with two Ca 2+ ions. The adsorption energy of the surface is calculated in the following equation: 38,39…”

Section: Dft Calculation and MD Simulationmentioning

confidence: 99%

See 1 more Smart Citation

Corrosion inhibition of hybrid H₂QS/CaO additives for AA5052 alloy in alkaline solution

Yang

Zhang

Gao

et al. 2022

J of Chemical Tech & Biotech

View full text Add to dashboard Cite

BACKGROUND The parasitic H2 evolution reaction (HER) is the main problem preventing the development of the commercial Al‐air battery (AAB) in alkaline solution. The purpose of this study is to investigate a hybrid additive for alkaline AAB. The inhibition effect of the additives for HER is studied by hydrogen evolution test, electrochemical measurements, and scanning electron microscope (SEM). The stability of the battery and the anode utilization rate in alkaline solution are also investigated. RESULTS Results showed that the maximum inhibition efficiency was 86.52% for 0.08 g L−1 CaO + 0.5 mmol L−1 H2QS, and that the anode utilization rate increased to 90.7%. A spectrum analysis, including infrared, ultraviolet, and fluorescence, was conducted to analyze the corrosion inhibition mechanism. The chelation of the quinoline ring with Al3+ ions and the electrostatic interaction of sulfonic groups with Ca2+ ions produce a strong synergistic effect. CONCLUSION The hybrid H2QS/CaO additive has synergistic effects to help form a stable composite film that significantly retards the hydrogen evolution reaction of the Al alloy anode for the alkaline AAB. © 2022 Society of Chemical Industry (SCI).

show abstract

{normalE}_{binding} = - {normalE}_{interaction} = - [{normalE}_{total} - ({normalE}_{surface} + {normalE}_{organ})]

Section: Resultsmentioning

confidence: 99%

Section: Dft Calculation and MD Simulationmentioning

confidence: 99%

Corrosion inhibition of hybrid H₂QS/CaO additives for AA5052 alloy in alkaline solution

Yang

Zhang

Gao

et al. 2022

J of Chemical Tech & Biotech

View full text Add to dashboard Cite

show abstract

“…In Figure 4a, it is possible to observe that all Nyquist curves show one capacitive semicircle at high-frequency region, followed by a straight line at low-frequency region. 52 This straight line is known as Warburg impedance, and it could be associated with the ORR due to the diffusion of the dissolved gas from the solution to the Cu 0 surface 53 and to the diffusion of the Cu II species towards the solution. Since the oxygen dissolved in the electrolyte interacts with Cu 0 surface, there is an adsorption of the oxygen molecules on the active sites of the electrode.…”

Section: Electrochemical Studiesmentioning

confidence: 99%

Inhibition of Copper Corrosion in Acid Medium by Imidazole-Based Compounds: Electrochemical and Molecular Approaches

Costa¹,

Almeida-Neto²,

Marinho³

et al. 2023

J. Braz. Chem. Soc.

View full text Add to dashboard Cite

Chemically modified imidazole molecules: 4-(1H-imidazol-1-yl)aniline, 4-(1H-imidazol1-yl)benzaldehyde, 4-(1H-imidazol-1-yl)phenol and (4-(1H-imidazol-1-yl)phenyl)methanol were investigated as inhibitors of the copper (Cu0) corrosion in 0.5 mol L-1 H2SO4 medium. The electrochemical corrosion data were obtained by monitoring open circuit potential, linear potentiodynamic polarization and electrochemical impedance spectroscopy techniques, while the computational density functional theory (DFT) method was applied to correlate the electronic properties of the molecules with corrosion inhibition efficiencies. All molecules had inhibited the Cu corrosion, and the inhibition values lied between 80 and 94%. A good correlation between the inhibition efficiencies values and Gibbs adsorption energy was found, showing that the more negative Gibbs energy, better interaction between the corrosion inhibitor with the Cu0 surface, diminishing its corrosion in 0.5 mol L-1 H2SO4 medium. The DFT calculations showed significative differences in electronic and reactivity properties of imidazole and other molecules. The higher corrosion inhibition of imidazole derivates could be explained by electrophilic characteristic of these molecules, since there are empty molecular orbitals spread over mainly in benzene rings that make a metal-ligand charge transfer, receiving electronic density from the copper surface by backbonding, according to the electronic Fukui functions and the potential charge distribution considering the map of electrostatic potential.

show abstract

“…It has been reported that some important parameters [17,21,22,31,32] include softness (σ), hardness (η), and energy gap (∆E) calculated by DFT methods can be used to estimate the corrosion inhibition e ciency of organic inhibitors qualitatively. First of all, the predicted softness and hardness values of BDCT and designed compounds have been listed in Table 4, a comparison of them is displayed in Fig.…”

Section: Corrosion Inhibition E Ciencymentioning

confidence: 99%

Effectively Improving the Anti-corrosive Properties of Triazine-based Mixed Corrosion Inhibitors by the Adjustment of Bridge Heteroatoms: a Combined DFT and MD Simulation Study

Jia

et al. 2022

Preprint

View full text Add to dashboard Cite

In this study, to develop new advanced corrosion inhibitors with high corrosion inhibition efficiency at low concentration, a simple but effective strategy that is the adjustment of bridge heteroatoms in a mixed corrosion inhibitor named 2-(n-hexylamino)-4-(3-N,N-dimethylaminopropyl)amino-6-(2-aminobenzimidazol)-1,3,5-s-triazine (BDCT) was used to improve the anti-corrosive properties. Two series of new compounds were designed by adjusting three bridge N atoms in BDCT by different number of O and S atoms at three different positions. The molecular structures and different kinds of anti-corrosive properties of 14 designed compounds were investigated by the DFT and MD methods. The results showed that when compared to BDCT, the molecular area, electrophilicity, electronegativity, strength of feed-back bonding, softness, chemical reactivity and binding energy on the Fe(110) surface were improved obviously by the introduced bridge O and S atoms, leading to higher corrosion inhibition efficiency. This effect could be further enhanced with the increased number of them, and S atoms were found to better than O atoms obviously. The introduction positions of O and S atoms also made effects on anti-corrosive properties, introducing them at the R1 position was more helpful for improving anti-corrosive properties than R2 than R3. As a result, the compound with three bridge S atoms (B7) has the best anti-corrosive properties. The adsorption sites, type of bonding with metals and corrosion inhibition mechanism of BDCT were also changed completely by O and S atoms.

show abstract

A combined experimental and theoretical study of papain as a biological eco-friendly inhibitor for copper corrosion in H2SO4 medium

Cited by 122 publications

References 64 publications

Corrosion inhibition of hybrid H₂QS/CaO additives for AA5052 alloy in alkaline solution

Corrosion inhibition of hybrid H₂QS/CaO additives for AA5052 alloy in alkaline solution

Inhibition of Copper Corrosion in Acid Medium by Imidazole-Based Compounds: Electrochemical and Molecular Approaches

Effectively Improving the Anti-corrosive Properties of Triazine-based Mixed Corrosion Inhibitors by the Adjustment of Bridge Heteroatoms: a Combined DFT and MD Simulation Study

Contact Info

Product

Resources

About

A combined experimental and theoretical study of papain as a biological eco-friendly inhibitor for copper corrosion in H2SO4 medium

Cited by 122 publications

References 64 publications

Corrosion inhibition of hybrid H2QS/CaO additives for AA5052 alloy in alkaline solution

Corrosion inhibition of hybrid H2QS/CaO additives for AA5052 alloy in alkaline solution

Inhibition of Copper Corrosion in Acid Medium by Imidazole-Based Compounds: Electrochemical and Molecular Approaches

Effectively Improving the Anti-corrosive Properties of Triazine-based Mixed Corrosion Inhibitors by the Adjustment of Bridge Heteroatoms: a Combined DFT and MD Simulation Study

Contact Info

Product

Resources

About

Corrosion inhibition of hybrid H₂QS/CaO additives for AA5052 alloy in alkaline solution

Corrosion inhibition of hybrid H₂QS/CaO additives for AA5052 alloy in alkaline solution