Pyridinium-based ionic liquids as novel eco-friendly corrosion inhibitors for mild steel in molar hydrochloric acid: Experimental &amp; computational approach

Hajjaji, F. El; Salim, Rajae; Taleb, M.; Benhiba, F.; Rezki, Nadjet; Chauhan, Dheeraj Singh; Quraishi, M.A.

doi:10.1016/j.surfin.2020.100881

Cited by 55 publications

(40 citation statements)

References 57 publications

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“…Generally, Fukui indices indicate the tendency of a molecule to give or obtain electrons. Therefore, these functions were modeled to detect the most nucleophilic interactions in a molecule [39]. The electrophilic (f k − ) and nucleophilic (f k + ) attacks were calculated using Equations ( 6) and (7), where P k is the natural population for atom k site in the cationic (N − 1), anionic (N + 1) or neutral molecule (N):…”

Section: Methodsmentioning

confidence: 99%

Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples

et al. 2021

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To develop an electrochemical sensor for electroactive molecules, the choice and prediction of redox reactive sites of the modifier play a critical role in establishing the sensing mediating mechanism. Therefore, to understand the mediating mechanism of the modifier, we used advanced density functional theory (DFT)-based quantum chemical modeling. A carbon paste electrode (CPE) was modified with electropolymerization of brilliant blue, later employed for the detection of paracetamol (PA) and folic acid (FA). PA is an analgesic, anti-inflammatory and antipyretic prescription commonly used in medical fields, and overdose or prolonged use may harm the liver and kidney. The deficiency of FA associated with neural tube defects (NTDs) and therefore the quantification of FA are very essential to prevent the problems associated with congenital deformities of the spinal column, skull and brain of the fetus in pregnant women. Hence, an electrochemical sensor based on a polymerized brilliant blue-modified carbon paste working electrode (BRB/CPE) was fabricated for the quantification of PA and FA in physiological pH. The real analytical applicability of the proposed sensor was judged by employing it in analysis of a pharmaceutical sample, and good recovery results were obtained. The potential excipients do not have a significant contribution to the electro-oxidation of PA at BRB/CPE, which makes it a promising electrochemical sensing platform. The real analytical applicability of the proposed method is valid for pharmaceutical analysis in the presence of possible excipients. The prediction of redox reactive sites of the modifier by advanced quantum chemical modeling-based DFT may lay a new foundation for researchers to establish the modifier–analyte interaction mechanisms.

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Section: Methodsmentioning

confidence: 99%

Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples

et al. 2021

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“…The Fukui function indicates the tendency of a molecule to give or obtain electrons. On the other hands, these functions have been modeled to detect the most nucleophilic interactions in a molecule 47 . The electrophilic ( ) and nucleophilic ( ) attacks are calculated using Eqs.…”

Section: Methodsmentioning

confidence: 99%

An experimental and theoretical approach to electrochemical sensing of environmentally hazardous dihydroxy benzene isomers at polysorbate modified carbon paste electrode

Ganesh

Kim

Salim

2022

Sci Rep

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It is well known that, surfactants provide a neutral, positive and/or negative charge on the electrode surface by forming a monolayer, which in turn affects the charge transfer and redox potential during the electroanalysis process. However, the molecular level understanding of these surfactant-modified electrodes is worth investigating because the interaction of the analyte with the electrode surface is still unclear. In this report, we used quantum chemical models based on computational density functional theory (DFT) to investigate the polysorbate 80 structure as well as the locations of energy levels and electron transfer sites. Later, the bare carbon paste electrode (bare/CPE) was modified with polysorbate 80 and used to resolve the overlapped oxidation signals of dihydroxy benzene isomers. The m/n values obtained at polysorbate/CPE was approximately equal to 1, signifying the transfer of same number of protons and electrons. Moreover, the analytical applicability of the modified electrode for the determination of catechol (CC) and hydroquinone (HQ) in tap water samples gave an acceptable recovery result. Overall, the application of DFT to understand the molecular level interaction of modifiers for sensing applications laid a new foundation for fabricating electrochemical sensors.

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“…where R and T refer to gas constant and absolute temperature, while 55.5 number refers to concentration of H 2 O in solution in mol L −1 . It is well known from previous studies [69][70][71] that if the value of G ads is − 20 kJ mol −1 or less negative, the adsorption can be assumed physisorption which mean that charged organic molecules and metal surface taking place electrostatic interaction in aqueous solution. And if the value of G ads is − 40 kJ mol −1 or more negative, the adsorption can be assumed to be chemisorption, which means that electronic sharing and/or transfer to form covalent bonds between organic inhibitors and the metal surface.…”

Section: Adsorption Isothermmentioning

confidence: 99%

“…where E total , E ligand , and E Fe atoms refer to the total energy of the system, the energy of the ligand, and the energy of the iron atom, respectively [70]. The results are recorded in Table 8.…”

Section: Molecular Dynamics (Md) Simulationsmentioning

confidence: 99%

Corrosion Inhibition Potential of Dithiohydrazodicarbonamide Derivatives for Mild Steel in Acid Media: Synthesis, Experimental, DFT, and Monte Carlo Studies

AlFalah

Kandemi̇rlı

2021

Arab J Sci Eng

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In the present work, new compounds, namely 2-fluoro phenyl-2,5-dithiohydrazodicarbonamide (2FPDC) and 4-fluoro phenyl-2,5-dithiohydrazodicarbonamide (4FPDC), were successfully synthesized and examined as corrosion inhibitors for mild steel in 1 M HCl. The molecular structures were characterized by Fourier transform infrared spectroscopy (FT-IR) and 1 H, 13 C nuclear magnetic resonance (NMR). A scanning electron microscope (SEM), energy-dispersive X-ray spectroscopy (EDX), and atomic force microscope (AFM) were conducted to identify the surface morphology of mild steel in the absence and existence of a corrosion inhibitor. Several electrochemical techniques have been conducted to evaluate inhibitor efficiency. The influence of immersion time on the efficiency of inhibitors was also investigated. The electrochemical results showed that both compounds appeared to be mixed type. However, 4FPDC is slightly more efficient than 2FPDC (97.3% compared with 96.5% at 1 × 10 −2 M and an immersion time of 5 h). The resistance polarization for inhibitors was found to obey an order of 4FPDC > 2FPDC. The Langmuir isotherm system revealed the best match, and the type of adsorption was physisorption and chemisorption in both compounds. SEM and EDX results have confirmed the presence of particles of inhibitor on the metal surface. A smooth surface was observed in the presence of inhibitors approved by AFM. Quantum chemical results showed that the adsorption of molecules of inhibitor takes place predominantly through protonated structures, and strongly agreed with experimental results. The results reveal that excellent inhibition efficiency was attained even in aggressive conditions, and they can be viewed as novel corrosion inhibitors for mild steel with excellent protection. Keywords Materials and Experimental Methods MaterialsA mild steel rod was purchased from a local market with a chemical composition as follows: (Wt.%): 0.18 C,

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Pyridinium-based ionic liquids as novel eco-friendly corrosion inhibitors for mild steel in molar hydrochloric acid: Experimental & computational approach

Cited by 55 publications

References 57 publications

Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples

Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples

An experimental and theoretical approach to electrochemical sensing of environmentally hazardous dihydroxy benzene isomers at polysorbate modified carbon paste electrode

Corrosion Inhibition Potential of Dithiohydrazodicarbonamide Derivatives for Mild Steel in Acid Media: Synthesis, Experimental, DFT, and Monte Carlo Studies

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