Anti-corrosive mechanism of poly (N-ethylaniline)/sodium silicate electrochemical composites for copper: Correlated experimental and in-silico studies

Liu, Hao; Fan, Baomin; Fan, Guifeng; Ma, Yucong; Hao, Hua; Zhang, Wen

doi:10.1016/j.jmst.2020.08.064

Cited by 48 publications

(12 citation statements)

References 49 publications

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“…This desirable anticorrosion performance and durability were attributed to the uniform structure and the multiple-crosslinking networks of the urushiol analogues that prevented the contact of copper with the corrosive species. 27 Notably, the long-term corrosion inhibition effects of these coatings were comparable to those of a recently reported urushiol or lacquer coating 26,28 but inferior to those of urushiol analogue coatings with a 3-substituted structure. 16 Therefore, the substitution position on the catechol not only affected the adhesion capability but also the anticorrosion performance of the urushiol analogues.…”

Section: Resultssupporting

confidence: 59%

Synthesis of 4-substituted catechols with side-chains of different CC bond number as urushiol analogues and their anticorrosion performance

Wei

Quan

et al. 2021

RSC Adv.

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Section: Resultssupporting

confidence: 59%

Synthesis of 4-substituted catechols with side-chains of different CC bond number as urushiol analogues and their anticorrosion performance

Wei

Quan

et al. 2021

RSC Adv.

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“…The adhesive grades and conductivities of the PPy-T and PPy-I coatings on the copper surface are further compared in Figure 3 d. The PPy-I coating (113 S/m) showed greater conductivity than that of the PPy-T analogue (89 S/m). High conductivity renders the favorable anodic protection effect of conductive coatings for the underlying metal [ 18 , 29 , 30 ]. Shahryari et al [ 31 ] also reported that PPy could convert the metal surface into the passivated state.…”

Section: Resultsmentioning

confidence: 99%

“…As expected, the phase angle maximum at the middle frequencies for the PPy-I-coated sample was the lowest owing to the optimum electroactivity. The predominant electroactivity of thePPy-I coating exerts superior dielectric properties over P-Cu and PPy-T-coated counterparts and, thereby exhibits the capacitive character with lower phase angle [ 18 ]. For Bode-modulus spectra, PPy-I coated copper owns the inferior low-frequency resistance modulus (| Z | 0.01 Hz ) as compared to P-Cu and PPy-T-protected specimens resulting from the eminent conductivity of the as-prepared PPy layer.…”

Section: Resultsmentioning

confidence: 99%

“…MD simulation was performed through Forcite plus code in Materials Studio software 8.0 (BIOVIA Inc., Paris, France) using COMPASS II forcefield ambient. In view of the solubility parameter [ 18 ], a PPy chain with 15 repeated units was built to represent the electropolymerized resultant, which was fully optimized to ground state before utilization. In addition, optimized ions corresponding to those compiled in Table 1 were also built, on which the related charges were endowed via first-principles calculations through the CASTEP module.…”

Section: Methodsmentioning

confidence: 99%

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Optimized Anticorrosion of Polypyrrole Coating by Inverted-Electrode Strategy: Experimental and Molecular Dynamics Investigations

et al. 2022

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To improve the poor adhesion and the ensuing insufficient anticorrosion efficacy of electropolymerized polypyrrole (PPy) on copper surface, an inverted-electrode strategy was applied after the passivation procedure, for which the compact coating (PPy-I) was deposited on the substrate in a cathodic window. Morphological and physical characterizations revealed that PPy-I exerted satisfactory adhesion strength and suitable thickness and conductivity compared with the analogue prepared via the traditional protocol (PPy-T). Potentiodynamic polarization, electrochemical impedance spectroscopy and frequency modulation were employed to ascertain the propitious protection of PPy-I for copper in artificial seawater (ASW). Due to the dominant electroactivity, the PPy-I-coated sample possessed higher apparent current density and lower charge transfer resistance than its PPy-T-protected counterpart, which maintained the passivation of the substrate. Surface analysis also supported the viability of PPy-I for copper in ASW for a well-protected surface with inferior water wettability. Molecular dynamics simulations evidenced that PPy-I with the higher density retained efficient anticorrosion capacity on copper at elevated temperatures. Therein, the derived time-dependent spatial diffusion trajectories of ions were locally confined with low diffusion coefficients. Highly twisted pore passages and anodic protection behavior arising respectively from the tight coating architecture and electroactivity contributed to the adequate corrosion resistance of PPy-I-coated copper.

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“…e frontier molecular orbital density distributions were useful in adsorptive orientation between the metal surface and AMP [37]. Moreover, the dominant solvent models [38][39][40] for both neutral and cationic forms are also shown in Figure S1.…”

Section: Quantum Chemical Calculationmentioning

confidence: 99%

Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach

Tuan

Thong

Huong

et al. 2021

Journal of Chemistry

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The corrosion inhibition of mild carbon steels in an acidic environment by using ampicillin (AMP) has been evaluated based on experimental and quantum chemistry techniques. The experimental results indicate that the inhibition efficiency goes up at higher AMP concentration. The highest inhibition efficiency reaches 84.9% for polarization measurement and 90.1% for electrochemical impedance spectroscopy with the inhibitor of concentration 100 ppm at 298 K. The surface characteristics (SEM) also reconfirm the steel corrosion inhibition ability of AMP. Some important chemical factors such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), ΔEL−H (energy gap), and Fukui functions were calculated based on the optimized configuration of AMP at the theoretical level of B3LYP/6-31+G(d,p). Moreover, Monte Carlo and molecular dynamics simulations were used to analyze the absorption behavior of inhibitor on the surface of Fe(110), which supplies the mechanism of inhibition corrosion processes. The obtained results showed that AMP is considered to be a potential corrosion inhibitor for mild steel in 1M HCl medium. Moreover, the protonated state of AMP plays an important role in the protection of Fe surface against the corrosive process.

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Anti-corrosive mechanism of poly (N-ethylaniline)/sodium silicate electrochemical composites for copper: Correlated experimental and in-silico studies

Cited by 48 publications

References 49 publications

Synthesis of 4-substituted catechols with side-chains of different CC bond number as urushiol analogues and their anticorrosion performance

Synthesis of 4-substituted catechols with side-chains of different CC bond number as urushiol analogues and their anticorrosion performance

Optimized Anticorrosion of Polypyrrole Coating by Inverted-Electrode Strategy: Experimental and Molecular Dynamics Investigations

Insight into Anticorrosion Mechanism of Ampicillin on Mild Steel in Acidic Environment: A Combined Experimental and Theoretical Approach

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