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Öğe A triazolopyrimidine derivative as corrosion inhibitor for mild steel in HCl solution(American Institute of Physics Inc., 2020) Guo, Lei; Yu, Rongrong; Zhao, Jinling; Kaya, Savaş; Tan, Jianhong; El Bakri, YounessThe inhibition effect of a triazolopyrimidine derivative, i.e., 6-hydroxy-5-phenyl-5,6-dihydro-[1,2,4]tria zolo[4,3-a]pyrimidin-7(8H)-one (HPDTP), against the corrosion of mild steel in 1 M HCl solution was investigated by electrochemical test. We find that the inhibition efficiency increases with inhibitor concentration and it attains an efficiency of more than 90% at 10-3 M. Polarization curves show that HPDTP is a mix-type inhibitor. Changes in impedance parameters were indicative of adsorption of HPDTP on the steel surface, leading to the formation of a protective film. Our findings will contribute to the development and application of novel corrosion inhibitors. © 2020 Author(s).Öğe Electrochemical and Computational Investigations on the Corrosion Inhibition of X65 Steel by 2-Phenylbenzimidazole in H2SO4 Solution(Esg, 2020) Tan, Jianhong; Guo, Lei; Wu, Dan; Duan, Xuejing; Leng, Senlin; Obot, Ime Bassey; Kaya, SavasIn this work, we studied 2-phenylbenzimidazole (PBI) as a corrosion inhibitor for X65 steel in H2SO4 medium. The inhibition performance of PBI for X65 steel were studied using weight loss, electrochemical experiments, surface analysis and computational modelings. The results indicate that PBI has a superior anti-corrosion performance and belongs to modest cathodic-type corrosion inhibitor. The adsorption behavior of PBI molecule on steel conforms to Langmuir adsorption model. The adsorption type is a combination of physical and chemical adsorption. SEM morphology analysis can prove inhibition performance of PBI. DFT calculation and molecular dynamics simulations have revealed active adsorption sites and adsorption configuration of PBI molecule on Fe substrate.Öğe Electrochemical and Computational Studies on the Corrosion Inhibition of Mild Steel by 1-Hexadecyl-3-methylimidazolium Bromide in HCl Medium(Esg, 2020) Tan, Jianhong; Guo, Lei; Wu, Dan; Wang, Shanfei; Yu, Rongrong; Zhang, Fan; Kaya, SavasAn imidazolium-based ionic liquid, i.e., 1-Hexadecyl-3-methylimidazolium Bromide (HMIBr), was investigated as a corrosion inhibitor candidate for mild steel in 1 M HCl medium using combined electrochemical and molecular simulation methods. Potentiodynamic polarization results show that HMIBr is a mixed-type inhibitor and suppresses the corrosion process effectively at optimum concentration 10(-3) M with 96.9% inhibition efficiency. Electrochemical impedance spectroscopy (EIS) analysis indicated an increase in the charge transfer resistance with enhance of inhibitor concentration, and confirmed the adsorption of HMIBr on the iron surface. Moreover, density functional theory (DFT) calculations, Monte Carlo as well as molecular dynamics simulations were employed to obtain further insights into the antiseptic mechanism. Our findings have important guiding significance for understanding the corrosion inhibition mechanism and designing new ionic liquid-based inhibitor molecules.Öğe Multidimensional insights into the corrosion inhibition of 3,3-dithiodipropionic acid on Q235 steel in H2SO4 medium: A combined experimental and in silico investigation(Academic Press Inc Elsevier Science, 2020) Guo, Lei; Tan, Jianhong; Kaya, Savas; Leng, Senlin; Li, Qingbiao; Zhang, Fan3,3-Dithiodipropionic acid (DDA) as a potential corrosion inhibitor for Q235 steel in 0.5 M H2SO4 solution was examined. A variety of research approaches including electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), scanning electron microscopy (SEM), atomic force microscopy (AFM), and computational techniques were employed. The toxicity and solubility of DAA were reasonably assessed. Its inhibition efficiency can reach approximately 93% when the optimal concentration is 5 mM. The results of PDP curves manifest that DDA is a mixed type corrosion inhibitor. EIS data indicate that the charge transfer resistance increases with increasing concentration of DDA. Gibbs free energy obtained from the Langmuir isotherm model suggests that DDA molecules hinder the acid attack mainly by chemisorption. Surface topography analysis strongly confirmed the electrochemical findings. Moreover, the simulation results based on density functional theory (DFT) calculation and molecular dynamics (MD) simulations supported the successful interfacial adsorption of DDA on Fe(1 1 0) surface. (C) 2020 Elsevier Inc. All rights reserved.Öğe Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution(Royal Soc Chemistry, 2019) Guo, Lei; El Bakri, Youness; Anouar, El Hassane; Tan, Jianhong; Kaya, Savas; Essassi, El MokhtarHerein, the anti-corrosion of carbon steel in 1 M HCl by two newly synthesized pyrazolotriazole derivatives, namely, 6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbonitrile (CPT) and 1-acetyl-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbothioamide (MPT), was studied using electrochemical, density functional theory (DFT), and molecular dynamics (MD) simulation techniques. The experimental results showed that the concentrations of inhibitors had a significant influence on their inhibition efficiencies. Potentiodynamic polarization curves indicated that the two pyrazolotriazoles were mixed-type inhibitors. DFT calculations were employed to explore the molecular activity, and MD simulations were performed to obtain the interaction energy between the inhibitor molecules and the iron surface. The findings obtained using the theoretical calculation techniques were consistent with those obtained via experiments.Öğe Triblock Copolymer Pluronic F68 as a Corrosion Inhibitor for Aluminum-air Battery: An Electrochemical and in Silico Study(Esg, 2019) Guo, Lei; Tan, Jianhong; Yang, Hong; El Bakri, Youness; Kaya, Savas; Leng, Senlin; Yang, YingchangIn Al-air batteries, the self-corrosion of aluminum electrodes is an issue worthy of concern. In this paper, the inhibition performance and anti-corrosion mechanism of a triblock copolymer, namely, Pluronic F68, on Al in 3.5% NaCl electrolyte are investigated with a multidimension approach combining electrochemical and theoretical approaches. The results suggest that Pluronic F68 inhibitor can present wonderful anticorrosion efficiency, and the maximum inhibition efficiency can reach 94% at low dose concentration. Meanwhile, the battery containing Pluronic F68 exhibits better performance. Significantly, the present work is beneficial to understand the inhibition mechanism of similar organic polymers and provides a feasible approach to develop Al-air batteries.