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Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study
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Abstract<p>The sensitivity of SnO<sub>2</sub> nanoparticles/reduced graphene oxide hybrid to NO<sub>2</sub> gas is discussed in the present work using density functional theory (DFT). The SnO<sub>2</sub> nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO<sub>2</sub> particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in good agreement with the experimental characterization of both SnO<sub>2</sub> and rGO using energy gap and XPS values. Gibbs free energy, enthalpy, and entropy of the various considered reactions are calculated. Results show that the sensitivity of the rGO/SnO<sub>2 </sub>hybrid to NO<sub>2</sub> gas is the result of the interplay of the dissociation and oxidation reactions of NO<sub>2</sub> gas.</p>
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Publication Date
Sun Jan 01 2017
Journal Name
Rsc Advances
Investigation of the post-annealing electromagnetic response of Cu–Co oxide coatings via optical measurement and computational modelling
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The annealing temperature (200–500 °C) effects of optical frequency response on the dielectric functions of sol–gel derived CuCoOx thin film coatings: experimental and modelling.

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Publication Date
Wed Jun 01 2022
Journal Name
Iraqi Journal Of Physics
Theoretical Investigations of Electronic and Optical Properties of Vanadium Doped Wurtzite Zinc Oxide from First Principle Calculation Method
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In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban

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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Studying some of mechanical properties (tensile, impact, hardness) and thermal conductivity of polymer blend reinforce by magnesium oxide
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Publication Date
Sun Feb 01 2026
Journal Name
Journal Of Molecular Structure
Biosynthesis, characterization, antimicrobial and adsorbent effects of γ-aluminum oxide-NPs using aqueous extract of boswellia carterii resin
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γ-Al2O3–NPs were synthesized by a green synthesis process based on Boswellia carterii resin extract and aluminum sulphate in an alkaline medium. Boswellia carterii resin extract is a significant reducing and stabilizing agent for synthesizing γ-Al2O3–NPs.Several techniques, including Fourier–transform infrared (FT-IR), UV–visible spectroscopy, x-ray diffraction, electron microscopy (XRD), energy dispersive x-ray (EDX), scanning electron microscopy (SEM), Transmission electron microscopy (TEM), and atomic force microscopy (AFM), were utilized to investigate the final product. XRD and SEM confirmed a plate-like crystalline structure with an average size of 17.5 nm. FT-IR analysis identified aluminum oxide stretching vibrations (655,

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Publication Date
Thu Dec 31 2015
Journal Name
Al-khwarizmi Engineering Journal
Design and Construction of Electrical Magnate to Study its Efficiency and the Optimum Parameters to Produce Alkaline Magnetic Water and Treating the Sea Water to be Suitable for Irrigation
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Abstract

Electrical magnate  was designed and constructed,  the optimum Magnetic flux  and the effect of time on the physical properties of the alkaline (magnetic water) produced from the bottled drinking water [the total dissolved solids (TDS) or the electrical conductivity, and pH] were studied, to simulate ZamZam water in Mekka Saudi Arabia. Also, the efficiency of magnetic field from this designed electrical magnate in decreasing the TDS of sea water (of 1500 ppm NaCl Content), to convert it to water suitable for irrigation (TDS<1000 ppm) was investigated in this work.The results show that the magnetic flux from our designed electrical magnate in the range of (0.013- 0.08) Tesla and 30 minut

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Publication Date
Fri Jun 30 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Adsorption Kinetic and Isotherms Studies of Thiophene Removal from Model Fuel on Activated Carbon Supported Copper Oxide
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In the present study, activated carbon supported metal oxides was prepared for thiophene removal from model fuel (Thiophene in n-hexane) using adsorptive desulfurization technique. Commercial activated carbon was loaded individually with copper oxide in the form of Cu2O/AC. A comparison of the kinetic and isotherm models of the sorption of thiophene from model fuel was made at different operating conditions including adsorbent dose, initial thiophene concentration and contact time. Various adsorption rate constants and isotherm parameters were calculated. Results indicated that the desulfurization was enhanced when copper was loaded onto activated carbon surface. The highest desulfurization percent for Cu2O/AC and o

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Publication Date
Wed Jun 28 2017
Journal Name
Iraqi Journal Of Science
Antibacterial Activity of Synergistic Effect of Colicin and Gold Nanoparticles Against Pseudomonas Aerugensa
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Publication Date
Fri Dec 01 2023
Journal Name
Nano Biomedicine And Engineering
The Impact of Modified Metallic Nanoparticles on Thermomechanical Properties of PMMA Soft Liner
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Publication Date
Thu Oct 01 2020
Journal Name
Systematic Reviews In Pharmacy
Estimation of activity and toxicity of silver nanoparticles loaded metronidazole against Giardia lamblia
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Giardia lamblia is one of most common protozoan cause diarrheas, and the most health problem in development countries worldwide. Our work aimed to assess activity and toxicity of metronidazole loaded silver nanoparticles in treatment of acute giardiasis in mice. After inoculated mice with Giardia cysts in a dose of 105 cyst for acute infection, treatments were given for eight days. Number Giardia cysts in stool were discovered. Toxicity nanoparticles was estimated by Measurement oxidative stress markers (GSH) and (MDA) in liver, kidney tissue homogenate. The results showed single therapy was better effect by silver nanoparticles, highest percentages of reduction in number of cysts Giardia lamblia of infected mice treated with silver nanopar

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Publication Date
Sun Nov 01 2020
Journal Name
Iraqi Journal Of Laser
The Effect of the Concentration of Colloidal Silver Nanoparticles on Optical Limiting Reliability
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The effect of the concentration of the colloidal nanomaterial on their optical limiting behavior is reported in this paper. The colloids of sliver nanoparticles in deionized water were chemically prepared for the two concentrations (31 ppm and 11ppm). Two cw lasers (473 nm Blue DPSS laser and 532 nm Nd:YAG laser) are used to compare the optical limiting performance for the samples. UV–visible spectrophotometer, transmission electron microscope (TEM) and Fourier Transformation Infrared Spectrometer (FTIR) were used to obtain the characteristics of the sample. The nonlinear refractive index was calculated to be in the order of 10-9 cm2/W. The results demonstrate that the observed limiting response is significant for 532nm. In addition, t

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