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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
Mon Oct 01 2018
Journal Name
Ceramics International
Influence of DC magnetron sputtering reaction gas on structural and optical characteristics of Ce-oxide thin films
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The influence of the reaction gas composition during the DC magnetron sputtering process on the structural, chemical and optical properties of Ce-oxide thin films was investigated. X-ray diffraction (XRD) studies confirmed that all thin films exhibited a polycrystalline character with cubic fluorite structure for cerium dioxide. X-ray photoelectron spectroscopy (XPS) analyses revealed that cerium is present in two oxidation states, namely as CeO2 and Ce2O3, at the surface of the films prepared at oxygen/argon flow ratios between 0% and 7%, whereas the films are completely oxidized into CeO2 as the aforementioned ratio increases beyond 14%. Various optical parameters for the thin films (including an optical band gap in the range of 2.25–3.

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
A study of the Zn:Sn mixing ratio effect on the gas detector properties
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Semiconductor-based metal oxide gas detector of five mixed from zinc chloride Z and tin chloride S salts Z:S ratio 0, 25, 50, 75 and 100% were fabricated on glass substrate by a spray pyrolysis technique. With thickness were about 0.2 ±0.05 μm using water soluble as precursors at a glass substrate temperature 500 ºC±5, 0.05 M, and their gas sensing properties toward CH4, LPG and H2S gas at different concentration (10, 100, 1000 ppm) in air were investigated at room temperature which related with the petroleum refining industry.
Furthermore structural and morphology properties were scrutinize. Results shows that the mixing ratio affect the composition of formative oxides were (ZnO, Zn2SnO4, Zn2SnO4+ZnSnO3, ZnSnO3, SnO2) ratios ment

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative: Carbon Steel Corrosion
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st

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Publication Date
Sun Oct 01 2017
Journal Name
International Journal Of Hydrogen Energy
Determination of best possible correlation for gas compressibility factor to accurately predict the initial gas reserves in gas-hydrocarbon reservoirs
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Gas compressibility factor or z-factor plays an important role in many engineering applications related to oil and gas exploration and production, such as gas production, gas metering, pipeline design, estimation of gas initially in place (GIIP), and ultimate recovery (UR) of gas from a reservoir. There are many z-factor correlations which are either derived from Equation of State or empirically based on certain observation through regression analysis. However, the results of the z-factor obtained from different correlations have high level of variance for the same gas sample under the same pressure and temperature. It is quite challenging to determine the most accurate correlation which provides accurate estimate for a range of pressures,

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Publication Date
Wed Nov 08 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment, And Sustainability: Tmrees23fr
Analysis of x-ray diffraction lines of cuprous oxide nanoparticles by using variance analysis method
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In this study, the results of x-ray diffraction methods were used to determine the Crystallite size and Lattice strain of Cu2O nanoparticles then to compare the results obtained by using variance analysis method, Scherrer method and Williamson-Hall method. The results of these methods of the same powder which is cuprous oxide, using equations during the determination the crystallite size and lattice strain, It was found that the results obtained the values of the crystallite size (28.302nm) and the lattice strain (0.03541) of the variance analysis method respectively and for the Williamson-Hall method were the results of the crystallite size (21.678nm) and lattice strain (0.00317) respectively, and Scherrer method which gives the value of c

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Publication Date
Mon Jun 22 2020
Journal Name
Baghdad Science Journal
Studying the Effect of Magnesium Oxide Nanoparticles Prepared on the Surface of Poly Methyl Methacrylate
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          In this paper, magnesium oxide nanoparticles (MgO NPS) have been prepared and characterized and its concentration effect has been studied on polymers surface (MgO NPS). The results showed that the degradation of poly methyl methacrylate increased when using such metal oxide. The results also showed that the metal oxide increased the degradation of poly methyl methacrylate. X-ray diffraction, scanning electron microscopy, atomic force microscopy were used to study the morphological characteristics and size of nano MgO particles analysis.  Films were prepared by mixing the different masses of MgO NPS (0.025, 0.05, 0.1, 0.2 and 0.4) % with a polymer solution ratio (W/V) 7 %. Photo-

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Effect of Biosynthesized Zinc oxide Nanoparticles on Phenotypic and Genotypic Biofilm Formation of Proteus mirabilis
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Proteus mirabilis is considered as a third common cause of catheter-associated urinary tract infection, with urease production, the potency of catheter blockage due to the formation of biofilm formation is significantly enhanced. Biofilms are major virulence factors expressed by pathogenic bacteria to resist antibiotics; in this concern the need for providing new alternatives for antibiotics is getting urgent need, This study aimed to explore whether green synthesized zinc oxide nanoparticles (ZnO NPs) can function as an anti-biofilm agent produced by P.mirabilis. Bacterial cells were capable of catalyzing the biosynthesis process by producing reductive enzymes. The nanoparticles were synthesized from cell free

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Publication Date
Thu Nov 01 2012
Journal Name
Ijcsi International Journal Of Computer Science
Implementing a novel approach an convert audio compression to text coding via hybrid technique
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Compression is the reduction in size of data in order to save space or transmission time. For data transmission, compression can be performed on just the data content or on the entire transmission unit (including header data) depending on a number of factors. In this study, we considered the application of an audio compression method by using text coding where audio compression represented via convert audio file to text file for reducing the time to data transfer by communication channel. Approach: we proposed two coding methods are applied to optimizing the solution by using CFG. Results: we test our application by using 4-bit coding algorithm the results of this method show not satisfy then we proposed a new approach to compress audio fil

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Publication Date
Mon Feb 20 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Hybrid Algorithm to Protect Computer Networks Based on Human Biometrics and Computer Attributes
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Objective of this work is the mixing between human biometric characteristics and unique attributes of the computer in order to protect computer networks and resources environments through the development of authentication and authorization techniques. In human biometric side has been studying the best methods and algorithms used, and the conclusion is that the fingerprint is the best, but it has some flaws. Fingerprint algorithm has been improved so that their performance can be adapted to enhance the clarity of the edge of the gully structures of pictures fingerprint, taking into account the evaluation of the direction of the nearby edges and repeat. In the side of the computer features, computer and its components like human have uniqu

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Publication Date
Wed Jan 01 2020
Journal Name
Indian Journal Of Forensic Medicine And Toxicology
Mouse hepatocellular carcinoma sensitivity to cisplatin and docetaxel and analysis of related proteins
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