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    A DFT study of H2S adsorption and sensing on Ti, V, Cr and Sc doped graphene surfaces
    (Springer/Plenum Publishers, 2024) Tunali, omer Faruk; Yuksel, Numan; Gece, Gokhan; Fellah, M. Ferdi
    Finding cost-effective and sustainable methods for the removal of hydrogen sulfide (H2S), a highly toxic gas released as a byproduct in many industrial activities, is crucial for environmental health. In this study, the adsorption and electronic sensor properties of Ti, V, Cr and Sc doped graphene nanosheets (GN) for H2S molecule have been investigated using Density Functional Theory (DFT) method. The WB97XD method with 6-31G(d,p)/LanL2DZ basis sets have been utilized in DFT calculations. The charge distribution indicates that the charge transfer occurred between metal doped graphenes and H2S. DFT calculations of H2S molecule adsorption on Ti, V, Cr and Sc doped graphenes demonstrate that the ability to adsorb H2S molecule. The obtained adsorption energy (triangle E) values vary in the range of -54.4 to -71.0 kJ/mol. Furthermore, the electrical conductivity of the Cr doped graphene nanosheet (Cr-GN) changed due to the change in the HOMO-LUMO gap (triangle E-g = 24.8 kJ/mol). This result indicates that the Cr-GN structure is a potential candidate as an electronic sensor for H2S molecule at room temperature. Through methods like DFT, which are cost-effective and highly compatible with experimental results, predicting suitable adsorbents, understanding their properties, and enhancing them are expected to make substantial contributions to the industrial-scale production of these materials in terms of cost and accuracy in the future.
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    Newly Synthesized Pyridinium Salt Based Tricationic Surfactants as Corrosion Inhibitor for Carbon Steel in 1.0 M HCl Medium
    (Pleiades Publishing Ltd, 2023) Ozturk, Serkan; Gece, Gokhan; Yildirim, Ayhan; Gerengi, Husnu
    Two pyridinium salt based tricationic surfactants were synthesized using quarternization reaction. The characterization of the surfactants were done by spectroscopic methods (FT-IR and NMR). Some pysicochemical properties like critical micelle concentration, surface tension at critical micelle concentration, Gibbs free energy of micelization, foam height, foam stability and emulsion stability were measured. The anticorrosion properties of the synthesized compounds were investigated by gravimetric measurements. In corrosion tests, where both compounds showed inhibitory activity against the corrosion of carbon steel in 1.0 M HCl environment, while the inhibition efficiency of the compound containing 6 carbon atoms in the long chain was determined in the range of 62-76%, those of the compound containing 8 carbon atoms in the long chain was found in the range of 85-93%. On the other hand, density functional theory (DFT) calculations were applied to arrive at basic molecular/electronic level scale details about the synthesized compounds, in addition to the surface images of the metal obtained by scanning electron microscopy to support the corrosion prevention results.
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    Resistance of di-cationic surfactant containing pyridinium ions to metal oxidation in 1.0 M HCl medium
    (Elsevier, 2025) Ozturk, Serkan; Gultekin, Zafer; Akgul, Gulsen; Gece, Gokhan; Olasunkanmi, Lukman O.
    In order to prevent metal corrosion in low-carbon steel, which is exposed to faster corrosion in acidic environments, a di-cationic surfactant containing two pyridinium ions with high anti-corrosion potential was synthesized in this study. The structural characterization of the new compound was carried out by spectroscopic techniques (FT-IR and NMR). As a result of corrosion tests performed with electrochemical techniques such as potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) for different inhibitor concentrations (2, 10 and 50 ppm) in 1.0 M HCl solution at 25 degrees C, it was found that the anti-corrosion effect increases with increasing inhibitor concentration. The adsorption of the surfactant to the metal surface has been proven by the contact angles measured for pure water dripping on the metal surface. From the equilibrium constant and Gibbs free adsorption energy calculated by Langmuir adsorption isotherm, it was determined that this di-cationic surfactant has a high adsorption ability and adheres to the surface by chemical adsorption. The chemical indices of conceptual density functional theory (DFT) were also examined to develop an understanding of how molecular/electronic factors can alter inhibition efficiency of inhibitor compound. In addition to this process, a Monte Carlo Simulation study was also performed. The corrosion protection of the metal was visually examined by scanning electron microscopy (SEM) analysis, the elemental percentage of the metal surface was revealed by electron dispersive X-ray spectroscopy (EDX) analysis and the average roughness of the surface was determined by atomic force microscopy (AFM) analysis.