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Permanent URI for this collectionhttps://hdl.handle.net/20.500.14288/6
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Publication Open Access Dimerization of pyrrole(TÜBİTAK, 1998) Yurtsever, Mine; Department of Chemistry; Yurtsever, İsmail Ersin; Faculty Member; Department of Chemistry; College of Sciences; 7129Accurate ab-inito quantum mechanical calculations of pyrrole dimers are reported. The thermodynamical stabilities of dimers with alpha - alpha, alpha -beta, and beta - beta type linkages are compared in order to predict the possibilities of branching in polypyrroles. Calculations employing large basis sets and including electron correlation effects predict the alpha - alpha dimers as the most stable form. However, an alpha - beta type bonding requires only 1.5-2.0 kcal/mol, and the energy necessary to introduce a beta - beta type bond is 3.6-4.0 kcal/mol. These values show that a high degree of branching is possible even at room temperatures.Publication Open Access High-quality MgB2 nanocrystals synthesized by using modified amorphous nano-boron powders: study of defect structures and superconductivity properties(American Institute of Physics (AIP) Publishing, 2019) Erdem, Emre; Hassler, Wolfgang; Department of Chemistry; N/A; Somer, Mehmet Suat; Bateni, Ali; Faculty Member; PhD Student; Department of Chemistry; College of Sciences; Graduate School of Sciences and EngineeringNano sized magnesium diboride (MgB2) samples were synthesized using various high-quality nano-B precursor powders. The microscopic defect structures of MgB2 samples were systematically investigated using X-ray powder diffraction, Raman, resistivity measurements and electron paramagnetic resonance spectroscopy. A significant deviation in the critical temperature T-c was observed due to defects and crystal distortion. The symmetry effect of the latter is also reflected on the vibrational modes in the Raman spectra. Scanning electron microscopy analysis demonstrate uniform and ultrafine morphology for the modified MgB2. Defect center in particular Mg vacancies influence the connectivity and the conductivity properties which are crucial for the superconductivity applications.Publication Open Access The structure of 1,3-butadiene clusters: benchmarking the density-functional based tight-binding method and finite temperature properties(Springer, 2021) Douady, J.; Simon, A.; Rapacioli, M.; Calvo, F.; Tekin, A.; Department of Chemistry; Yurtsever, İsmail Ersin; Faculty Member; Department of Chemistry; College of Sciences; 7129Molecular clusters of 1,3-butadiene were theoretically investigated using a variety of approaches, encompassing classical force fields and different quantum chemical (QC) methods, as well as density-functional-based tight-binding (DFTB) in its self-consistent-charge (SCC) version. Upon suitable reparametrization, SCC-DFTB reproduces the energy difference and torsional barrier of the trans and gauche conformers of the 1,3-butadiene monomer predicted at the QC level. Clusters of pure trans and gauche conformers containing up to 20 monomers were studied separately, their energy landscapes being explored using the force fields, then locally reoptimized using DFT or SCC-DFTB. The all-trans clusters are generally found to be lower in energy and produce well-ordered structures in which the planar molecules are arranged according to a herringbone motif. Clusters of molecules in the gauche configuration are comparatively much more isotropic. Mixed clusters containing a single gauche molecule were also studied and found to keep the herringbone motif, the gauche impurity usually residing outside. In those clusters, the strain exerted by the cluster on the gauche molecule leads to significant geometrical distortion of the dihedral angle already at zero temperature. Finally, the finite temperature properties were addressed at the force field level, and the results indicate that the more ordered all-trans clusters are also prone to sharper melting mechanisms.Publication Open Access Blue TiO2 nanotube arrays as semimetallic materials with enhanced photoelectrochemical activity towards water splitting(TÜBİTAK, 2020) Department of Chemistry; Peighambardoust, Naeimeh Sadat; Aydemir, Umut; Researcher; Faculty Member; Department of Chemistry; Koç University AKKİM Boron-Based Materials _ High-technology Chemicals Research _ Application Center (KABAM) / Koç Üniversitesi AKKİM Bor Tabanlı Malzemeler ve İleri Teknoloji Kimyasallar Uygulama ve Araştırma Merkezi (KABAM); College of Sciences; N/A; 58403In the past years there has been a great interest in self-doped TiO2 nanotubes (blue TiO2 nanotubes) compared to undoped ones owing to their high carrier density and conductivity. In this study, blue TiO2 nanotubes are investigated as photoanode materials for photoelectrochemical water splitting. Blue TiO2 nanotubes were fabricated with enhanced photoresponse behavior through electrochemical cathodic polarization on undoped and annealed TiO2 nanotubes. The annealing temperature of undoped TiO2 nanotubes was tuned before cathodic polarization, revealing that annealing at 500 degrees C improved the photoresponse of the nanotubes significantly. Further optimization of the blue TiO2 nanotubes was achieved by adjusting the cathodic polarization parameters. Blue TiO2 nanotubes obtained at the potential of -1.4 V (vs. SCE) with a duration of 10 min exhibited twice more photocurrent response (0.39 mA cm(-2)) compared to the undoped TiO(2 )nanotube arrays (0.19 mA cm(-2)). Oxygen vacancies formed through the cathodic polarization decreased charge recombination and enhanced charge transfer rate; therefore, a high photoelectrochemical activity under visible light irradiation could be achieved.Publication Open Access One-pot synthesis of graphene hydrogel-anchored cobalt-copper nanoparticles and their catalysis in hydrogen generation from ammonia borane(TÜBİTAK, 2021) Zaier, Ibtihel; Department of Chemistry; Metin, Önder; Faculty Member; Department of Chemistry; College of Sciences; 46962We reported a facile one-pot synthesis of bimetallic CoCu nanoparticles (NPs) anchored on graphene hydrogel (GH-CoCu) as catalysts in hydrogen generation from the hydrolysis of ammonia borane (HAB). The presented novel one-pot method composed of the reduction of the mixture of graphene oxide, cobalt(II), and copper(II) acetate tetrahydrates by aqueous ethylene glycol solution in a teflon-coated stainless-steel reactor at 180 degrees C. The structure of the yielded GH-CoCu nanocatalysts were characterized by TEM, SEM, XRD, XPS, and ICP-MS. This is the first example of both the synthesis of bimetallic CoCu NPs anchored on GH and the testing of a hydrothermally prepared noble metal-free GH-bimetallic nanocomposites as catalysts for the HAB. The presented in situ synthesis protocol allowed us to prepare different metal compositions and investigating their catalysis in the AB hydrolysis, where the best catalytic activity was accomplished by the GH-Co33Cu67 nanocatalysts. The obtained GH-CoCu nanocatalysts exhibited a remarkable catalytic performance in the HAB by providing the highest hydrogen generation rate of 1015.809 ml H-2 g(catalyst)(-1) min(-1) at room temperature. This study has a potential to pave a way for the development of other GH-based bimetallic nanocatalysts that could be used in different applications.Publication Open Access Electrophoretic deposition and characterization of self-doped SrTiO3 thin films(TÜBİTAK, 2021) Department of Chemistry; Peighambardoust, Naeimeh Sadat; Aydemir, Umut; Researcher; Faculty Member; Department of Chemistry; Koç University AKKİM Boron-Based Materials _ High-technology Chemicals Research _ Application Center (KABAM) / Koç Üniversitesi AKKİM Bor Tabanlı Malzemeler ve İleri Teknoloji Kimyasallar Uygulama ve Araştırma Merkezi (KABAM); College of Sciences; N/A; 58403Herein, titanium (Ti3+) self-doped strontium titanate (SrTiO3), so-called blue SrTiO3, with a bandgap of 2.6 eV and favorable photocatalytic characteristics was fabricated through a facile and effective method. For electrochemical investigations, the electrophoretic deposition was applied to produce SrTiO3 thin films on (fluorine-doped tin oxide) FTO conductive substrates. The electrophoretic voltage of 20 V and a process duration of 10 min were optimized to reach transparent and uniform coatings on FTO. The blue SrTiO3 reveals lower resistance (charge transfer resistance of 6.38 cm-2) and higher electron mobility (current density value of 0.25 mA cm-2) compared to a pure SrTiO3 electrode. These findings may provide new insights for developing high-performance visible light photocatalysts.Publication Open Access Thermal stabilities of hydroxyalkyl terminated polydimethylsiloxane oligomers(TÜBİTAK, 1997) Department of Chemistry; Yılgör, Emel; Yılgör, İskender; Researcher; Faculty Member; Department of Chemistry; College of Sciences; 40527; 24181The thermal stabilities of alpha,omega-hydroxypropyl, alpha,omega-hydroxybutyl alpha,omega-2-hydroxypentyl and alpha,omega-hydroxyhexyl terminated polydimethylsiloxane oligomers were investigated. Hydroxypropyl and hydroxybutyl terminated polydimethylsiloxane oligomers showed degradation upon heating through the loss of functional end groups, as determined by FTIR spectroscopy and gel permeation chromatography. alpha,omega-Hydroxyhexyl and alpha,omega-2-hydroxypentyl terminated polydimethylsiloxane oligomers were stable under similar conditions. The instability of the end groups is due to the backbiting of the terminal silicon in the PDMS by the primary hydroxyl oxygen, leading to the formation of 5- and 6-membered stable, heterocylic compounds. Loss of end groups also resulted in a dramatic increase in the molecular weights of the oligomers produced, as determined by GPC.