Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.
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In this study, silica-graphene oxide nano–composites were prepared by sol-gel technique and deposited by spray pyrolysis method on glass substrate. The effect of changing the graphene/silica ratio on the optical properties and wetting of these nano–structures has been investigated. The structural and morphological properties of the thin films have been studied by x-ray diffraction spectroscopy (XRD), field emission scanning electron microscope (FESEM), energy dispersive x-ray spectroscopy (EDS) and atomic force microscope (AFM). XRD results show that silica structures present in the synthesized films exhibit amorphous character and there is a poor arrangement in graphene plates al
The aim of this study is to the evaluation of the general hydrogeology condition of the Al-Khassa sub-basin area. Pumping test has been done for five wells in the area. The hydrogeological characteristics (transmissivity, hydraulic conductivity and storage coefficient) were determined in the area by input data which obtained from the pumping test process into the (AquiferWin32, Version 5) software program. The data were analyzed using Copper-Jacob, Theis and Hantuosh methods for pumping, the values of hydraulic characteristics range from: transmissivity (0.98 to 19.57) m²/day in (W7-W9-W10-W12) sites and 416 m²/day in W1, hydraulic conductivity (0.051 to 0.305) m/day in (W7-W9-W10-W12) sites and 5.012 m/day in W1, storage coefficie
... Show MoreThe activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage rea
... Show MoreIn the present work, nanocomposite of poly (vinyl alcohol) (PVA) incorporated with functionalized graphene oxide (FGO) were fabricated using casting method. PVA was dispersed by varying content of FGO (0.3, 0.5, 0.8, 1 wt %). The PVA- FGO nanocomposite was characterized by FT‐IR, FE-SEM and XRD. Frequency dependence of real permittivity (ε’), imaginary (ε’’) and a.c conductivity of PVA/FGO and PVA/GO nanocomposite were studied in the frequency range 100 Hz- 1 MHz. The experimental results showed that the values of real (ε’) and imaginary permittivity (ε’’) increased dramatically by increasing the FGO content in PVA matrix. PVA/ FGO (1 wt %) nanocomposite revealed higher electrical conductivity of 6.4×10-4 Sm-1 compared to
... Show MoreOrganic contaminants are used to be found in industrial wastewater treatment procedures, and heavy metal ion removal is difficult. Photo Fenton reaction activity was exploited in this study to decompose organic contaminants using a functional composite hydrogel. Polyacrylonitrile (PAN), Fe3O4 particles, and graphene oxide make up the hydrogel (GO). It is made from GO/ Fe3O4 and is made using the precipitation technique. GO is made from graphite using the Hummers process. And it has exceptional mechanical strength and Photo-Fenton activity as a result of various breakdown data that were influenced differently, such as H2O2 concentration, dye concentration, temper
... Show MoreIn this paper, the pure graphene oxide and copper phthalocyanine-tetrasolfonic acid tetrasodium salt were used to prepare thin films by using the spin coating method. These chemical compounds have remarkable optical properties and are chemically used in the development of device sensors by increasing the mixing ratio. Three different mixing ratios were prepared at room temperature and 150oC annealing temperature for three hours. The spectra of UV-VIS-IR absorption, photoluminescence, and Fourier-transformed infrared (FT-IR) were studied.
The Polarographic study of the interaction between ascorbic acid and Ni+2 was carried out at dropping mercury electrode [DME] . This study included the determination of the kinetic parameters (kfh ,n) and thermodynamic parameters such as enthalpy change (H), free energy change (G) and entropy change (S) of Ni+2 complexes with ascorbic acid in 0.1 M KCl solution over the temperature rang of (294-309)K. The electrode processes were irreversible and diffusion controlled.