The impact of decorating Fe, Ru, Rh, and Ir metals upon the sensing capability of a gallium nitride nanotube (GaNNT) in detecting chlorine trifluoride (CT) was scrutinized using the density functionals B3LYP and B97D. The interaction of the pristine GaNNT with CT was a physical adsorption with the sensing response (SR) of approximately 6.9. After decorating the above-mentioned metals on the GaNNT, adsorption energy of CT changed from −5.8 to −18.6, −18.9, −19.4, and −20.1 kcal/mol by decorating the Fe, Ru, Rh, and Ir metals into the GaNNT surface, respectively. Also, the corresponding SR dramatically increased to 39.6, 52.3, 63.8, and 106.6. This shows that the sensitivity of the metal-decorated GaNNT (metal@GaNNT) increased by increasing the atomic number of metals. As energy decomposition analysis revealed, the electrostatic, also known as cation-lone pair interaction, was mostly the nature of the interaction between the CT and metal@GaNNT.
Transition metal complexes of Y(III), La(III) and Rh(III) with azo dye 2,4-dimethyl-6- (4-nitro-phenylazo)-phenol derived from 4-nitroaniline and 2,4-dimethylphenol were synthesized. Characterization of these compounds has been done on the basis of elemental analysis, electronic data, FT-IR,UV-Vis and 1HNMR, as well as conductivity measurements. The nature of the complexes formed were studies following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1x10-4- 3x10-4). High molar absorbtivity of the complex solutions were observed. From the analytical data, the stoichiomerty of the complexes has been found to be 1:3 (Metal:ligand). On the basis of Physicochemical data octahedral geometries were as
... Show MoreTransition metal complexes of Y(III), La(III) and Rh(III) with azo dye 2,4-dimethyl-6(4-nitro-phenylazo)-phenol derived from 4-nitroaniline and 2,4-dimethylphenol were synthesized. Characterization of these compounds has been done on the basis of elemental analysis, electronic data, FT-IR,UV-Vis and 1HNMR, as well as conductivity measurements. The nature of the complexes formed were studies following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1x10-4- 3x10-4). High molar absorbtivity of the complex solutions were observed. From the analytical data, the stoichiomerty of the complexes has been found to be 1:3 (Metal:ligand). On the basis of Physicochemical data octahedral geometries were a
... Show Moreتم في هذه الدراسة ، تزيين رقائق أكسيد الجرافين (GO) بجسيمات كوبلتيت النيكل النانوية NiCo2O4(NC) عن طريق الترسيب في الموقع ، وتم استخدام المتراكب المحضر (NC: GO) كسطح ماز لإزالة صبغة الميثيل الخضراء ( MG) من المحاليل المائية. تم التحقق من التغطية الناجحة لأوكسيد الجرافين بجزيئات كوبلتيت النيكل النانوية (NC) باستخدام دراسات FT-IR وحيود الأشعة السينية (XRD). كانت أحجام الجسيم
... Show MoreThe gas material balance equation (MBE) has been widely used as a practical as well as a simple tool to estimate gas initially in place (GIIP), and the ultimate recovery (UR) factor of a gas reservoir. The classical form of the gas material balance equation is developed by considering the reservoir as a simple tank model, in which the relationship between the pressure/gas compressibility factor (p/z) and cumulative gas production (Gp) is generally appeared to be linear. This linear plot is usually extrapolated to estimate GIIP at zero pressure, and UR factor for a given abandonment pressure. While this assumption is reasonable to some extent for conventional reservoirs, this may incur
Adsorption of o-Nitrophenol (o-Nph), m- Nitrophenol (m-Nph) and p- Nitrophenol (pNph) on the sedimentary sand of the Tigress River which is known locally by “Zemeej†from aqueous solution at 288, 298, 308, 318 and 328 k0 . This study indicates that o-Nph and mNph take multi-layered S type according to Giles classification while p-Nph takes a multilayered L type according to the same classification. The isotherms treated by Freundlich model and show a good response to this model because the heterogeneous nature of the surface. The adsorption for all materials was endothermic as shown from ΔH values and explained through the porous nature of the surface, the remaining thermodynamic functions ΔG and ΔS w
... Show MoreOwing to their cost-effectiveness and the natural abundance of magnesium, magnesium-ion batteries (MIBs) were introduced as encouraging alternatives to Lithium-ion batteries. Following the successful synthesis of carbon nano-tube, its B and N doped derivatives which were doped with B and N enjoyed the attention of researchers as novel anode materials (AM) for MIBs. Here, we investigated a BC2N nano-tube (BC2NNT) as an encouraging AM for MIBs. To have a deeper understanding of the electrochemical properties, cycling stability, specific capacity (SC) and the adsorption behavior of this nano-tube, first-principles density functional theory computations were performed. By performing NMR calculations, we identified two types of non-aromatic hexa
... Show MoreThe preparation and characterization of innovative nanocomposites based on zinc oxide nanorods (ZNR) encapsulated by graphene (Gr) nanosheets and decorated with silver (Ag), and cupper (Cu) nanoparticles (NP) were studied. The prepared nanocomposites (ZNR@Gr/Cu-Ag) were examined by different techniques including Field Emission Scanning Electron Microscope (FESEM), Transmission electron microscopy (TEM), Atomic force microscopy (AFM), UV-Vis spectrophotometer and fluorescence spectroscopy. The results showed that the ZNR has been good cover by five layers of graphene and decorated with Ag and Cu NPs with particles size of about 10-15 nm. The ZNR@Gr/Cu-Ag nanocomposites exhibit high absorption behavior in ultraviolet (UV) region of sp
... Show MoreNew complexes of the some trivalent transition metal ions of the uracil such as [M(Ura)3Cl3] and mixed ligand metal complexes with uracil and oxalic acid [M(Ura)2(OA)(OH2)Cl].H2O type, where (Ura)=Uracil, (OA= Oxalic acid dihydrate, (M= Cr+3 and Fe+3) were synthesized and characterized by the elemental analysis, FT.IR, electronic spectra, mass spectra and magnetic susceptibility as well as the conductivity measurements. Six–coordinated metal complexes were suggested for the isolated complexes of Cr+3 and Fe+3 with molecular formulas dependent on the nature of uracil and oxalic acid present. The proposed molecular structure for all complexes with their ions is octahedral geometries. The antibacterial efficiency was tested of metal salts, l
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