Theoretical Study and Adsorption Behavior of Urea on Mild Steel in Automotive Gas Oil (AGO) Medium

NLEONU>, Emmanel; Haldhar, Rajesh; Godffrey, Ubaka Kelechi; Chijioke, Onyemenonu Christopher; Umezuruike, Ezeibe Anderson; Ifeoma, Okeke Pamela; Oke, Mong Oke; Ichou, Hamza; Arrousse, N.; Kim, Seong-Cheol; Dagdag, Omar; Ebenso, Eno E.; Taleb, M.

doi:10.3390/lubricants10070157

Cited by 15 publications

(9 citation statements)

References 34 publications

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“…Physisorption is suggested by around or even less negative than , while chemisorption is suggested by varying from and a larger negative value 37 , 38 . The OHB of indicates that there are two distinct modes of adsorption, physical and chemical.…”

Section: Resultsmentioning

confidence: 99%

Isatin Schiff base is an effective corrosion inhibitor for mild steel in hydrochloric acid solution: gravimetrical, electrochemical, and computational investigation

Al-Amiery

Al‐Azzawi²,

Isahak

2022

Sci Rep

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This paper describes the synthesis and characterisation of an isatin Schiff base, namely 2-(2-oxoindolin-3-ylidene) hydrazinecarbothioamide (OHB). The chemical structure of OHB was elucidated through proton-nuclear magnetic resonance (1H-NMR), carbon-nuclear magnetic resonance (13C NMR), and Fourier-transform infrared (FT-IR) spectroscopic techniques. OHB was evaluated for its corrosion inhibition ability on mild steel specimens in 1 M HCl using gravimetrical methods and electrochemical measurements such as electrochemical impedance spectroscopy (EIS) and potentiodynamic techniques complemented with microscopic analysis. The results indicated that OHB is a mixed-type inhibitor and showed good corrosion inhibition, with a maximum corrosion inhibition efficiency of 96.7% at a concentration of 0.5 mM and 303 K. The inhibition performance increased with an increasing OHB concentration and decreased with increasing temperature. The inhibition efficiency was attributed to the formation of a protective film on the surface of the tested mild steel coupon. The electrochemical impedance studies also indicated that the charge transfer resistance increased with an increase in OHB concentration. The morphological analysis confirmed the inhibition performance of OHB and the protective barrier film conformed to Langmuir monolayer adsorption. The experimental and theoretical corrosion kinetics and thermodynamic parameters were in agreement and revealed that an adsorption film of Fe–N coordination bonds formed on the mild steel surface.

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Section: Resultsmentioning

confidence: 99%

Isatin Schiff base is an effective corrosion inhibitor for mild steel in hydrochloric acid solution: gravimetrical, electrochemical, and computational investigation

Al-Amiery

Al‐Azzawi²,

Isahak

2022

Sci Rep

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“…Moreover, the type of substituent group connected to nicotinehydrazide significantly affects the corrosion inhibition ability. The addition of a phenyl group improves the electron density at the active sites, increasing the interaction between the inhibitor and the mild steel surface [ 15 ].…”

Section: Resultsmentioning

confidence: 99%

Experimental and Quantum Chemical Investigations on the Anticorrosion Efficiency of a Nicotinehydrazide Derivative for Mild Steel in HCl

Betti

Al-Amiery

Al‐Azzawi³

2022

Molecules

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A corrosion inhibitor namely N′-(4-hydroxy-3-methoxybenzylidene) nicotinohydrazide was synthesized and the inhibition efficiency of the investigated inhibitor toward the mild steel corrosion in 1 M HCl was studied. The anticorrosion effect has been investigated by weight loss (WL) techniques and electrochemical analysis includes potentiodynamic polarization (PDP) studies and electrochemical impedance spectroscopy (EIS). The current investigation has demonstrated that the tested inhibitor is suitable in corrosive environment and the inhibitive efficacy up to 97% in 1 M HCl. PDP measurements showed that the nicotinohydrazide is a mixed type inhibitor. EIS measurements showed that an increase in the inhibitory concentration leads to an increase in the charge transfer resistance (Rct) and a decrease in the double-layer capacitance (Cdl). Experimental results for the inhibitory performance of WL methods and electrochemical techniques (PDP and EIS) are in good agreement. The tested inhibitor molecules adsorbed on the surface of mild steel in a hydrochloric acid solution followed Langmuir’s isothermal adsorption. Quantum chemical parameters based on density function theory (DFT) techniques were conducted on oxygen/nitrogen-bearing heterocyclic molecule employed as a corrosion inhibitor for mild steel in HCl to evaluate the correlation between the inhibitor structure and inhibitory performance. The parameters including the energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), the fraction of electrons transferred (ΔN), the highest occupied molecular orbital energy (EHOMO), and the lowest unoccupied molecular orbital energy (ELUMO) were also calculated and were in good agreement with the experimental results.

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“…DFT calculations were performed in Gaussian-09 for this investigation . The theoretical method was treated via a B3LYP/6-311G (d,p) basis set to provide reliable hydrazone geometries and electrical characteristics.…”

Section: Methodsmentioning

confidence: 99%

“…Chemical formula: C 5 H 7 N 3 S; 1 H NMR (400 MHz, CDCl 3 ) δ 7.70 (d, J = 3.1 Hz, 1H), 7.18 (s, 1H), 5.61 (brs, 2H), 2.23 (s, 3H). 13…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

An Exploratory Experimental Analysis Backed by Quantum Mechanical Modeling, Spectroscopic, and Surface Study for C-Steel Surface in the Presence of Hydrazone-Based Schiff Bases to Fix Corrosion Defects in Acidic Media

Moustafa,

Abdel-Rahman,

Barakat

et al. 2024

ACS Omega

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This work focuses on developing corrosion control and protecting the environment by creating affordable, sustainable, environmentally friendly, and efficient corrosion resistance chemicals. That is, through synthesized three hydrazone Schiff bases E-2-(1-hydrazonoethyl)thiazole (HTZ), 2-((E)-(((Z)-1-(thiazol-2-yl)ethylidene)hydrazono)methyl)phenol (HTZS), and 2-((E)-(((Z)-1-(pyridin-2-yl)ethylidene)hydrazono)methyl)phenol (HPYS) and corrosion inhibitors for C-steel in 8 M H 3 PO 4 solution that were studied. The chemicals were analyzed by using 1 H NMR and 13 C NMR spectroscopy to learn more about them.Predominantly, the hydrazone-based Schiff bases have been considered powerful inhibitors due to their ability to be adsorbed with very low concentrations through their reactive sites (N, O, and S). Maximum surface (θ max ) coverage and inhibition efficiency of 83.33% were sufficiently found at 99.00 × 10 −3 mol/L concentration of HTZS at 293 K. Galvanostatic experiments demonstrated that raising the concentration of hydrazones improved mass transfer resistance. To study microstructure, scanning, reflectance, and energy-dispersive X-rays were used. Roughness and qualitative adhesion of the adsorbed layer were estimated by an atomic force microscope. After adding 99.00 × 10 −3 mol/L of HTZS, the degree of surface brightness and reflectance increases to 137.20, relative to the corroded electrolyte-free solution 27.70. The roughness (Ra) decreased from 0.468 to 0.088 μm by adding HTZS. A surface morphology study confirmed that adding hydrazones to the C-steel dissolution bath greatly improves the surface's look and texture quality. The atomic absorption spectroscopy technique was used to compare the concentration of the iron ions that remained in the solution after galvanostatic analysis in the absence and presence of the hydrazones under different conditions; it was found that the inhibited solution contained lower concentrations of iron ions as compared to the uninhibited solution. The DFT theoretical analysis verified the observation of hydrazone physical adsorption through bonding electrons that obey kinetic adsorption isotherms. It is based on examining the highest occupied molecular orbital−lowest occupied molecular orbital (HOMO−LUMO), the Fukui functions, and the Mulliken atomic charge. Overall, the results suggest that HTZS is a good corrosion inhibitor with a large surface area due to the presence of S, N, and O atoms, allowing for creating a larger surface due to the large molecular volume of atoms protecting against the corrosion process.

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Theoretical Study and Adsorption Behavior of Urea on Mild Steel in Automotive Gas Oil (AGO) Medium

Cited by 15 publications

References 34 publications

Isatin Schiff base is an effective corrosion inhibitor for mild steel in hydrochloric acid solution: gravimetrical, electrochemical, and computational investigation

Isatin Schiff base is an effective corrosion inhibitor for mild steel in hydrochloric acid solution: gravimetrical, electrochemical, and computational investigation

Experimental and Quantum Chemical Investigations on the Anticorrosion Efficiency of a Nicotinehydrazide Derivative for Mild Steel in HCl

An Exploratory Experimental Analysis Backed by Quantum Mechanical Modeling, Spectroscopic, and Surface Study for C-Steel Surface in the Presence of Hydrazone-Based Schiff Bases to Fix Corrosion Defects in Acidic Media

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