Computational simulation and efficient evaluation on corrosion inhibitors for electrochemical etching on aluminum foil

Luo, Xiejing; Dong, Chaofang; Xi, Yarong; Ren, Chenhao; Wu, Junsheng; Zhang, Dawei; Yan, Xiongbo; Xu, Yajun; Liu, Pengfei; He, Yedong; Li, Yong

doi:10.1016/j.corsci.2021.109492

Cited by 25 publications

(5 citation statements)

References 45 publications

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“…LUMOs are distributed around the carboxylic group and sodium ion. Hence, the carboxylic group plays a major role in donating as well as accepting electrons, leading to a strong interaction with the metal surface …”

Section: Resultsmentioning

confidence: 99%

“…Hence, the carboxylic group plays a major role in donating as well as accepting electrons, leading to a strong interaction with the metal surface. 65 As known, the organic inhibitor mainly adsorbs on the metallic surface through the electron-donating and electronaccepting mechanisms, which means interaction of frontier molecular orbitals (HOMO and LUMO). The high value of E HOMO signifies that the electron of the outer shell is loosely bonded with a nucleus that can easily donate.…”

Section: ■ Introductionmentioning

confidence: 99%

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Environmentally Benign Water-Soluble Sodium L-2-(1-Imidazolyl) Alkanoic Acids as New Corrosion Inhibitors for Mild Steel in Artificial Seawater

et al. 2023

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Three novel natural amino acid-derived sodium L-2-(1-imidazolyl) alkanoic acids (IZSs), namely, sodium 2-(1Himidazol-1-yl)-4-methylpentanoate (IZS-L), sodium 2-(1H-imidazol-1-yl)-3-phenylpropanoate (IZS-P), and sodium 2-(1H-imidazol-1-yl)-4-(methylthio)butanoate (IZS-M), were investigated as corrosion inhibitors. The IZSs were synthesized following the green chemistry principles, and their structure was characterized using FTIR and NMR techniques. The corrosion study results reveal that a moderate concentration of IZSs (having low solution conductivity) showed potential corrosion inhibition for mild steel in artificial seawater. At longer immersion, IZS-P forms a uniform protective film and exhibits the potential inhibition efficiency of 82.46% at 8.4 mmol L −1 . Tafel polarization results reveal that IZS-P and IZS-M act as mixed types with an anodic predominantly corrosion inhibitor. The electrochemical impedance spectroscopy results signify that IZSs inhibit mild steel corrosion through the formation of an inhibitor film on the metal surface, which was further confirmed by the FTIR, SEM, EDX, and XPS studies. DFT result shows that in IZS-P, the benzylic group (−CH 2 −Ph) has greater electron distribution compared to isobutyl (−CH 2 CH(CH 3 ) 2 ) in IZS-L and methythioethyl group (−CH 2 CH 2 SCH 3 ) which supported the corrosion inhibition performance at longer immersion [IZS-P (82.46%) > IZS-M (67.19%) > IZS-L (24.77%)].

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Section: Resultsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Environmentally Benign Water-Soluble Sodium L-2-(1-Imidazolyl) Alkanoic Acids as New Corrosion Inhibitors for Mild Steel in Artificial Seawater

et al. 2023

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“…In general, it is accepted in most of the literature that a higher energy of HOMO means a stronger ability of the molecule to donate electrons to the metal surface, while a smaller value of LUMO will make it easier for the metal substrate to back-donate electrons to the molecule. [17,18,23] Therefore, a small HOMO-LUMO gap usually implies a desired corrosion inhibition effect. From Figure 9a, it is obvious that the HOMO and LUMO orbitals are concentrated around the three atoms S, N, and O, indicating that these positions are the active sites of the reaction.…”

Section: Improvement Methodsmentioning

confidence: 99%

An Ultra‐Thin, Ultra‐High Capacitance Density Tantalum Capacitor for 3D Packaging

Zhao

Hou

et al. 2023

Adv Materials Technologies

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Although embedded capacitors have been applied and researched for many years, their large‐scale application still faces challenges such as low capacitance density, high thickness, high cost, and incompatibility with integrated processes. In this work, a breakthrough has been made in the fabrication of ultra‐thin tantalum (Ta) capacitors with ultra‐high capacitance density that can be used for 3D packaging. The key to these excellent performances is the application of Ta foil with nano‐porous structure to the anode of the capacitor. The Ta foil with high specific surface area (SSA) is successfully prepared by direct current pulse etching. At a current density of 15 mA cm−2, a pulse frequency of 50 Hz, and a duty cycle of 30%, the SSA of Ta foil is increased by 76 times after etching in an electrolyte with 0.01 v% TOA for 30 min. Based on this, Ta capacitors with a form factor of less than 40 µm, showing a capacitance density of 750 nF mm−2 and a leakage current of less than 2.1 × 10−7 A at 8 V is successfully fabricated. To the best of the authors’ knowledge, this is the highest capacitance density reported to date for the mentioned form factors.

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“…The ease of investigation of atomistic properties offered by software/hardware advances has allowed corrosion scientists to replace costly and timeconsuming experiments. Molecular modelling was used as a computational microscope to expose the underlying mechanisms of inhibitor structure-substrate sorption phenomena [50][51][52][53][54][55] . Recent papers [56][57][58] have reported on how experimental and computational methods are catalyzing one another to combine the strength of empirical and theoretical methods, in which researchers have analysed the influence of type and length of backbone chains and anchor groups on inhibitor performance by combining carefully controlled experiments with DFT modelling.…”

Section: Introductionmentioning

confidence: 99%

Laying the experimental foundation for corrosion inhibitor discovery through machine learning

Özkan,

Sahlmann,

Feiler

et al. 2024

npj Mater Degrad

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Creating durable, eco-friendly coatings for long-term corrosion protection requires innovative strategies to streamline design and development processes, conserve resources, and decrease maintenance costs. In this pursuit, machine learning emerges as a promising catalyst, despite the challenges presented by the scarcity of high-quality datasets in the field of corrosion inhibition research. To address this obstacle, we have created an extensive electrochemical library of around 80 inhibitor candidates. The electrochemical behaviour of inhibitor-exposed AA2024-T3 substrates was captured using linear polarisation resistance, electrochemical impedance spectroscopy, and potentiodynamic polarisation techniques at different exposure times to obtain the most comprehensive electrochemical picture of the corrosion inhibition over a 24-h period. The experimental results yield target parameters and additional input features that can be combined with computational descriptors to develop quantitative structure–property relationship (QSPR) models augmented by mechanistic input features.

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Computational simulation and efficient evaluation on corrosion inhibitors for electrochemical etching on aluminum foil

Cited by 25 publications

References 45 publications

Environmentally Benign Water-Soluble Sodium L-2-(1-Imidazolyl) Alkanoic Acids as New Corrosion Inhibitors for Mild Steel in Artificial Seawater

Environmentally Benign Water-Soluble Sodium L-2-(1-Imidazolyl) Alkanoic Acids as New Corrosion Inhibitors for Mild Steel in Artificial Seawater

An Ultra‐Thin, Ultra‐High Capacitance Density Tantalum Capacitor for 3D Packaging

Laying the experimental foundation for corrosion inhibitor discovery through machine learning

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