Browsing by Subject "Ruthenium"
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Item Open Access Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons(Taylor and Francis, 2012) Sarikavak-Lisesivdin, B.; Lisesivdin, S. B.; Özbay, EkmelWe investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density of states, binding energies, band gap information, and formation energies of related structures are calculated. It is well founded that the electronic properties of the investigated AGNRs are highly influenced by Ru termination and Ru doping. With Ru termination, metallic band structures with quasi-zero-dimensional, one-dimensional and quasi-one-dimensional density of states (DOS) behavior are obtained in addition to dominant one-dimensional behavior. In contrast to Ru termination, Ru doping introduces small but measurable (12.4 to 89.6meV) direct or indirect band gaps. These results may present an additional way to produce tunable band gaps in AGNRs.Item Open Access A highly active and stable Ru catalyst for syngas production via glycerol dry reforming: Unraveling the interplay between support material and the active sites(Elsevier, 2022-04-25) Ozden, M.; Say, Zafer; Kocak, Yusuf; Ercan, Kerem Emre; Jalal, Ahsan; Ozensoy, Emrah; Avci, A. K.Glycerol dry reforming (GDR) was studied on Ru/La2O3, Ru/ZrO2, and Ru/La2O3–ZrO2 catalysts. Impacts of the support on morphological, electronic and surface chemical properties of the catalysts were comprehensively characterized by TEM, in–situ DRIFTS, XPS, ATR–IR and XRD. Initial (5 h) CO2 conversion at 750 °C and CO2–to–glycerol ratio of 1–4 was ordered as Ru/La2O3 < Ru/ZrO2 < Ru/La2O3–ZrO2. During 72 h stability tests, Ru/ZrO2 deactivated by ~33% due to Ru sintering, structural deformation of the monoclinic zirconia support, and strong metal–support interaction. Under identical conditions, CO2 conversion on Ru/La2O3 decreased by 27% mainly due to dehydroxylation/carbonation of lanthana and severe coking. Lanthana–stabilized tetragonal zirconia phase of Ru/La2O3–ZrO2 led to finely dispersed small oxidic Ru clusters which deactivated by 15% after 72 h and demonstrated unusually high catalytic performance that was on par with the significantly more expensive Rh–based catalysts, which are known with their exceptional activity and stability in GDR.Item Open Access Inorganic / polymeric assemblies as catalysts for water splitting(Bilkent University, 2018-09) Kap, ZeynepSplitting water with sunlight is an attractive and promising research topic over the last two decades since it produces a non-carbon-based resource, hydrogen, which is a suitable energy carrier due to its high energy output and for being environmentally friendly. A great deal of research in this eld has been centered on the development of e cient water oxidation and reduction catalysts. The rst part of the thesis focuses on a novel photosensitizer-water oxidation catalyst (PS-WOC) dyad. A Ru metal coordinated pyridine-based ligand and a cobalt-iron pentacyanoferrate have been used as the photosensitizer and water oxidation catalyst, respectively. In this assembly, poly(4-vinylpyridine) serves as the bridging group between two units mainly to enhance the performance and stability of the system compared to its analogous intermolecular system. A 5-fold improvement on the catalytic activity has been achieved with a turnover frequency (TOF) of 5:6 10-4 s-1 under 1 hour light illumination and a turnover number (TON) of 11 in a 6-hour catalytic study. Evolved oxygen was quanti ed with gas chromatography. Structural characterization was carried out by Fourier Transform Infrared Spectroscopy (FTIR), Ultraviolet-Visible Spectroscopy (UV-Vis), X-Ray Photoelectron Spectroscopy (XPS), X-Ray Powder Di raction (XRD), Scanning Electron Microscopy (SEM), and Energy-dispersive X-Ray Spectroscopy (EDX) techniques. Comparative XPS and FTIR studies were performed on pristine and post-catalytic samples to con rm the stability of the dyad. In the second part of the study, a facile synthetic pathway using poly(4- vinylpyridine) as a polypyridyl platform has been reported for the formation of a cobalt-based metallopolymer. Electrochemical studies indicate that the metallopolymer acts as an e cient H2 evolution catalyst similar to cobalt-polypyridyl complexes. Furthermore, metallopolymer can be transformed to cobalt particles when a cathodic potential is applied in the presence of an acid. It has been found that these cobalt particles also serve as e cient hydrogen evolution catalysts. Approximately 80 µmoles of H2 gas can be collected during 2 h of electrolysis at -1.5 V (vs. Fc+/0) in the presence of 60 mM of acetic acid. A comprehensive study of the electrochemical and electrocatalytic behavior of cobalt-poly(4-vinylpyridine) was discussed in detail.