Browsing by Author "Horzum, N"

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    Spectroscopic studies on 9H-carbazole-9-(4-phenyl) boronic acid pinacol ester by DFT method
    Sas, EB; Kurt, M; Can, M; Horzum, N; Atac, A
    9H-Carbazole-9-(4-phenyl) boronic acid pinacol ester (9-CPBAPE) molecule was investigated by FT-IR, Raman, UV vis, H-1 and C-13 NMR spectra. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. H-1, C-13 NMR and UV-vis spectra were recorded in dimethyl sulfoxide (DMSO) solution. The results of theoretical calculations for the spectra of the title molecule were compared with the experimental spectra. The highest occupied molecular orbital (HOMO) the lowest unoccupied molecular orbital (LUMO) and molecular electrostatic potential (MEP) analyses were performed. The theoretical calculations for the molecular structure and spectroscopic studies were performed with DFT (B3LYP) and 6-311G (d,p) basis set calculations using the Gaussian 09 program. The total (TDOS), partial (PDOS) density of state and overlap population density of state (OPDOS) diagrams analyses were performed using GaussSum 2.2 program. (C) 2016 Elsevier B.V. All rights reserved.
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    Single and binary nickel, copper, and zinc-based nanosized oxides as anode materials in lithium-ion batteries
    Egesoy, E; Kap, O; Bardak, F; Horzum, N; Ataç, A
    The demand for portable power sources with higher energy density and longer lifespan has prompted researchers to focus on developing better electrode materials for lithium-ion batteries (LIBs). Metal oxide nanoparticles have potential due to their low cost, high surface-area-to-volume ratio, strong reactivity, excellent size distribution, high theoretical capacities, and eco-friendly synthesis methods. However, there is still room for improvement in capacity retention and rate performance. To cope with this entail, the cycle performance of LIBs has been initially investigated utilizing single metal oxide anode materials including NiO, CuO, and ZnO nanostructures. Subsequently, binary oxides of Ni-Cu, Ni-Zn, and Cu-Zn have been synthesized to examine whether the binary structures boost the battery performance. NiCuO is the optimum anode material combining the benefits of NiO with the highest initial discharge capacity of 691 mAh g(-1) and the highest retention rate of CuO (49% after 30 cycles).