Quantum chemical and mathematical statistical calculations of phenyltetrazole derivatives as corrosion inhibitors for mild steel in acidic solution: A theoretical approach

Khadom, Anees A.; Mahmmod, Adiba A.

doi:10.1016/j.rineng.2022.100741

Cited by 20 publications

(3 citation statements)

References 37 publications

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“…The different quantum chemical parameters for the DMIH are listed in Table 8. The values of the parameters are obtained based on the following relationships: 22,52 Δ E = E LUMO − E HOMO I = − E HOMO A = − E LUMO μ = − χ σ = 1/ η …”

Section: Resultsmentioning

confidence: 99%

Synthesis of a resorcinol-based derivative as a corrosion inhibitor for low-carbon steel in 0.5 mol L⁻¹ HCl medium: chemical, electrochemical, and theoretical aspects

Kamel,

Ghanem,

Rashwan

et al. 2024

RSC Adv.

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Section: Resultsmentioning

confidence: 99%

Synthesis of a resorcinol-based derivative as a corrosion inhibitor for low-carbon steel in 0.5 mol L⁻¹ HCl medium: chemical, electrochemical, and theoretical aspects

Kamel,

Ghanem,

Rashwan

et al. 2024

RSC Adv.

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“…A higher HOMO energy value suggests better electron transportation ability to Fe, while lower LUMO energy values indicate greater ability to receive electrons from Fe. Additionally, a low Δ E value corresponds to high reactivity and higher inhibition capability. , According to Figure S3, GA exhibits a greater inhibition capability than Phen.…”

Section: Resultsmentioning

confidence: 99%

“…Additionally, a low ΔE value corresponds to high reactivity and higher inhibition capability. 44,45 According to Figure S3, GA exhibits a greater inhibition capability than Phen. Electrostatic potential (ESP) analysis was conducted to investigate the local polarity of GA and Phen molecules and their electrostatic interaction with the external environment.…”

Section: Morphology and Structure Of Pvb@ga-phenmentioning

confidence: 99%

Synergetic Inhibition and Corrosion-Diagnosing Nanofiber Networks for Self-Healing Protective Coatings

Cao,

Wang,

Cheng

et al. 2023

ACS Appl. Mater. Interfaces

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Organic coatings lack durability in marine corrosive environments. Herein, we designed a self-healing coating with a novel nanofiber network filler for enhanced protection. Using electrospinning, we created a core−shell structure nanofiber network consisting of polyvinyl butyral (PVB) as the shell material and gallic acid (GA) and phenanthroline (Phen) as the core material. The PVB@GA-Phen nanofiber network, which includes synergistic corrosion inhibitors (GA-Phen), was embedded in an epoxy coating (PVB@GA-Phen/epoxy) and applied to carbon steel. Density functional theory (DFT) calculations and molecular dynamics (MD) simulations demonstrated that the GA-Phen combination, through hydrogen bond interaction, facilitated inhibitor adsorption on the steel surface. The GA-Phen combination diagnosed corrosion and formed a protective film on the scratched areas. The sustained release of Phen-GA combination inhibitors for up to 240 h resulted in an 88.63% healing efficiency of the PVB@GA-Phen/ epoxy (PGP/EP) coating. The long-term corrosion resistance tests confirmed the effective barrier performance of the PGP/EP coating in 3.5 wt % NaCl solution. Moreover, the incorporation of the nanofiber network in the epoxy coating provided passive barrier, corrosion-diagnosing, and anticorrosion properties for carbon steel protection. The designed coating has the potential to continuously monitor the coating/metal system and could serve as a foundation for developing new anticorrosion coatings.

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Enhanced Corrosion Inhibition of Mild Steel in HCl Solution by Novel Anthraquinone Derivative: Comprehensive Experimental and Theoretical Investigations

Arrousse,

Ichou,

Haldhar

et al. 2023

J. of Materi Eng and Perform

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Quantum chemical and mathematical statistical calculations of phenyltetrazole derivatives as corrosion inhibitors for mild steel in acidic solution: A theoretical approach

Cited by 20 publications

References 37 publications

Synthesis of a resorcinol-based derivative as a corrosion inhibitor for low-carbon steel in 0.5 mol L⁻¹ HCl medium: chemical, electrochemical, and theoretical aspects

Synthesis of a resorcinol-based derivative as a corrosion inhibitor for low-carbon steel in 0.5 mol L⁻¹ HCl medium: chemical, electrochemical, and theoretical aspects

Synergetic Inhibition and Corrosion-Diagnosing Nanofiber Networks for Self-Healing Protective Coatings

Enhanced Corrosion Inhibition of Mild Steel in HCl Solution by Novel Anthraquinone Derivative: Comprehensive Experimental and Theoretical Investigations

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Quantum chemical and mathematical statistical calculations of phenyltetrazole derivatives as corrosion inhibitors for mild steel in acidic solution: A theoretical approach

Cited by 20 publications

References 37 publications

Synthesis of a resorcinol-based derivative as a corrosion inhibitor for low-carbon steel in 0.5 mol L−1 HCl medium: chemical, electrochemical, and theoretical aspects

Synthesis of a resorcinol-based derivative as a corrosion inhibitor for low-carbon steel in 0.5 mol L−1 HCl medium: chemical, electrochemical, and theoretical aspects

Synergetic Inhibition and Corrosion-Diagnosing Nanofiber Networks for Self-Healing Protective Coatings

Enhanced Corrosion Inhibition of Mild Steel in HCl Solution by Novel Anthraquinone Derivative: Comprehensive Experimental and Theoretical Investigations

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Product

Resources

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Synthesis of a resorcinol-based derivative as a corrosion inhibitor for low-carbon steel in 0.5 mol L⁻¹ HCl medium: chemical, electrochemical, and theoretical aspects

Synthesis of a resorcinol-based derivative as a corrosion inhibitor for low-carbon steel in 0.5 mol L⁻¹ HCl medium: chemical, electrochemical, and theoretical aspects