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Öğe An effective and smart corrosion inhibitor in acidic environment: Experimental & theoretical studies(Korean Institute Chemical Engineers, 2023) Bouoidina, Asmae; Haldhar, Rajesh; Salim, Rajae; Ech-chihbi, Elhachmia; Ichou, Hamza; El-Hajjaji, Fadoua; Kim, Seong-CheolThe application of corrosion inhibitors is the best way to protect metals from degradation. Therefore, the P-anisidine molecule was investigated as a corrosion inhibitor for mild steel in a 1 M HCl medium. This study used different methods, such as electrochemical impedance spectroscopy, polarization potentiodynamic curves, scanning electron microscopy, and theoretical method. The addition of this molecule to the aggressive medium achieved inhibition of 81% at a concentration of 10(-3)M. The potentiodynamic polarization curves reveal a mixed type character (anodic and cathodic) and adsorb on the metal surface according to Langmuir adsorption isotherm. This adsorption was also proved by scanning electron microscopy proving the presence of a protective layer on the steel surface used. The theoretical results confirmed the experimental part and showed that P-anisidine adsorbed parallel onto the steel surface covering a large surface area.Öğe An experimental and theoretical approach to electrochemical sensing of environmentally hazardous dihydroxy benzene isomers at polysorbate modified carbon paste electrode(Nature Portfolio, 2022) Ganesh, Pattan-Siddappa; Kim, Sang-Youn; Kaya, Savas; Salim, RajaeIt 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.Öğe An investigation on the synthesis, characterization and anti-corrosion properties of choline based ionic liquids as novel and environmentally friendly inhibitors for mild steel corrosion in 5% HCl(Academic Press Inc Elsevier Science, 2022) Mobin, Mohammad; Aslam, Ruby; Salim, Rajae; Kaya, SavasThe development of green corrosion inhibitors is a challenging task as it has to comply with strict environmental regulations. Ionic liquids (ILs) have recently been proposed as promising corrosion inhibitors. The present paper reports on two ILs designed to act as green and efficient high-temperature corrosion inhibitors. The prepared ILs, namely, choline formate (ChF) and choline acetate (ChA), are composed of biologically active ions. To elucidate their structure and corrosion inhibition effect on mild steel in 5% HCl the ILs were subjected to characterization tests like proton nuclear magnetic resonance (H-1 NMR), carbon nuclear magnetic resonance (C-13 NMR) and Fourier Transform infra-red (FT-IR) spectroscopy and corrosion tests like weight loss measurements, potentiodynamic polarization measurements (PDP), and electrochemical impedance spectroscopy (EIS). The effectiveness of the inhibition (%IE) increased with increasing concentrations and temperature up to 50 degrees C. ChF and ChA exhibited the highest inhibition efficacies of 96.9% and 99.5%, respectively at a temperature of 50 degrees C and concentration of 2 x 10( 3) M. Above 50 degrees C their inhibition performance diminished, displaying an efficacy of 77.6% for ChF and 79.3% for ChA at 80 degrees C. The results of polarization measurements suggested mixed type behavior of inhibitors, and adsorption followed Langmuir adsorption isotherm. Furthermore, surface studies like scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS) revealed protecting capability of the investigated inhibitors. FT-IR, and Raman spectroscopic studies revealed the adsorption of ILs on the Fe surface, and an ultra-violet visible (UV-vis.) spectroscopy study confirms the formation of Fe2+-ILs complex. X-ray Photoelectron Spectroscopy (XPS) was conducted to study the formation of corrosion products and protective film over the mild steel surface. Density functional theory (DFT) calculations and molecular dynamics (MD) simulations were also done to understand the inhibition mechanism of ILs. (C) 2022 Elsevier Inc. All rights reserved.Öğe Correlation between halogens atoms elements, their positions on the main chain of organic compounds, and corrosion inhibition performance(IGI Global, 2023) Alaoui, Khaoula; Kaya, Savas; Salim, Rajae; Kamal, Adil; Moussaoui, Amine; Habsaoui, Amar; Touhami, Mohamed EbnIn this book chapter, the authors focus on the comparative study of some benzimidazole-substituted compounds used as corrosion inhibitors for mild steel in molar Hydrochloric acid solution. It has been determined that the quinazolinone studied compounds exhibit a very good performance as corrosion inhibitors for mild steel in molar Hydrochloric acid solution, as the halogen-substituted compounds show better inhibitive performance than the non-halogen-substituted one. Correspondence between inhibition property, molecular structure, and halogen substitution of benzimidazole-substituted compounds is investigated, using chemical, electrochemical, and theoretical methods. Halogen substitution effect on the inhibition performance has also been explored by quantum chemical computations and obvious correlations were observed. The binding energies of tested compounds on Fe(110) surfaces were calculated using Monte Carlo simulation. Bromide-substituted compound shows better inhibitive performance than the chloride-substituted one. © 2023, IGI Global. All rights reserved.Öğe Gravimetric, electrochemical and theoretical study, and surface analysis of novel epoxy resin as corrosion inhibitor of carbon steel in 0.5 M H2SO4 solution(Elsevier, 2021) Abbout, Said; Hsissou, Rachid; Erramli, Hamid; Chebabe, Driss; Salim, Rajae; Kaya, Savas; Hajjaji, NajatDue to its electro-donors and electro-attractors sites, the epoxy resin is one of the best corrosion in-hibitors. For these proprieties, this study is for aim to evaluate the performance of pentaglycidyl ether pentaphenoxy of phosphorus (PHQ) resin as corrosion inhibitor. The study performed for the carbon steel in acidic medium (0.5 M H2SO4) at 298 K, by the weight loss and electrochemical methods and the sur-face investigated using SEM/EDS and AFM. The results showed that the corrosion inhibition behavior of inhibitor is excellent in sulfuric acid and the inhibitor efficiency reached a value of 94.23% and 94.96% at 10(-3) M of inhibitor for PDP and PEIS, respectively. The isotherm adsorption shows that our inhibitor obey to Langmuir adsorption and the Delta G(ads)* = -44. 91 kJ/mol means the inhibitor molecules form a chem-ical links with the electrode surface. This type of adsorption called chemisorption. Concerns, the surface analysis indicates that the inhibitor has good protection against the corrosives agents. The experimental result was confirmed by a theoretical study. (C) 2021 Elsevier B.V. All rights reserved.Öğe N-hydroxybenzothioamide derivatives as green and efficient corrosion inhibitors for mild steel: Experimental, DFT and MC simulation approach(Elsevier, 2021) Verma, Dakeshwar Kumar; Kazi, Mohsin; Alqahtani, Mohammed S.; Syed, Rabbani; Berdimurodov, Elyor; Kaya, Savas; Salim, RajaeIn this research work, the thiohydroxamic acid derivatives included N-hydroxybenzothioamide (THA-H), 4-bromo-N-hydroxybenzothioamide (THA-Br), and 4-methoxy-N-hydroxybenzothioamide (THA-OCH3) were first introduced as effective and green corrosion inhibitors for mild steel in 1M HCl. The inhibition behaviours of THA-H, THA-Br and THA-OCH3 were first-fully characterized by weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS). The obtained experimental results suggested that the maximum inhibition efficiency of THA-H, THA-Br and THA-OCH3 were over 90% at 300 ppm. The surface characterization of the metal surface was investigated by X-ray diffraction analysis (XRD), scanning electron microscope (SEM) and electron diffraction X-ray spectroscopy (EDS) analysis; the obtained results confirmed that the selected inhibitors formed the protective filmon the metal surface. The quantum chemical analysis and Monte Carlo (MC) simulation were also performed to determine the nature of adsorption, possible adsorption orientation of inhibitor molecules on the metal surface, the correlation between the inhibition properties and molecular structures. Adsorption isotherm suggests that the selected molecules are mixed type of corrosion inhibitors related to Langmuir isotherm. (C) 2021 Elsevier B.V. All rights reserved.Öğe New imidazolium ionic liquids as ecofriendly corrosion inhibitors for mild steel in hydrochloric acid (1 M): Experimental and theoretical approach(Elsevier, 2021) EL Hajjaji, Fadoua; Salim, Rajae; Ech-chihbi, Elhachmia; Titi, Abderrahim; Messali, Mousslim; Kaya, Savas; El Ibrahimi, BrahimThe present paper was designed to investigate an original synthesized ionic liquid (ILs) named 1-phenethyl3-(3-phenoxypropyl)-1H-imidazol-3-ium bromide [Imid-3PE] Br, and 1-phenethyl-3-(4-phenoxybutyl)-1Himidazol-3-ium bromide [Imid-4PE] Br as corrosion inhibitors. These inhibitors were evaluated against mild steel corrosion in 1 M hydrochloric acid medium using electrochemical techniques. PDP experiments revealed that the [Imid-3PE] Br and [Imid-4PE] Br behaved as mixte type inhibitors. Electrochemical impedance spectroscopy (EIS) results indicated that the both compounds showed a good inhibition of the steel surface with an inhibition efficiency of 95.8% for [Imid-3PE] Br and 96.7% for [Imid-4PE] Br at the optimum concentration. According to Langmuir isotherm model and the activation parameters, these ILs can be adsorbed onto the mild steel surface through physical and chemical bonds. The theoretical approach confirms the adsorption behavior of the studied ILs based on DFT calculation and molecular dynamic simulation. (c) 2021 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved.Öğe Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples(Mdpi, 2021) Ganesh, Pattan-Siddappa; Kim, Sang-Youn; Kaya, Savas; Salim, Rajae; Shimoga, Ganesh; Lee, Seok-HanTo 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.
