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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
Wed Jun 20 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Antimicrobial Evaluation with DFT Study of New Two-Amino-4-(4-Chlorophenyl) Thiazole Derivatives
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2-amino-4-(4-chloro phenyl)-1,3-thiazole (1) was synthesized by refluxing thiourea with para-chloro phenacyl bromide in absolute methanol. The condensation of amine compound (1)  with phenylisothiocyanate in the presence of pyridine will  produce 1-(4-(4-chlorophenyl)thiazol-2-yl)-3-phenylthiourea(2), which is  upon treatment with 2,4 dinitrophenyl hydrazine by conventional method, afforded 1- ( 4 - ( 4 – chlorophenyl ) thiazol – 2 – yl ) – 3 - phenylhydrazonamide,N' - ( 2 , 4 -dinitrophenyl) ,(3).The characterization of the titled compounds were performed utilizing FTIR spectroscopy, 1HNMR and CHNS elemental analysis, and by me

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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specificall

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Publication Date
Fri Jun 30 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study the Performance of Nanozeolite NaA on CO2 Gas Uptake
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The adsorption isotherms and kinetic uptakes of CO2 were measured. Adsorption isotherms were measured at two temperatures 309 K and 333 K and over a pressure range of 1 to 7 bar. Experimental data of CO2 adsorption isotherms were modeled using Langmuir, Freundlich and Temkin. Based on coefficient of correlation it was found that Langmuir isotherm model was well suited with the experimental data of CO2 adsorption isotherms.  In addition, Adsorption kinetic of CO2 mixture with N2 containing 10 % by volume CO2 and 90 % by volume N2 were determined in a temperature 36 °C and under the atmospheric pressure .When the flow rate was increased from

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Publication Date
Sun Mar 30 2014
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Oxidation of Toluene to Benzoic Acid Catalyzed by Modified Vanadium Oxide
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A variety of oxides were examined as additives to a V2O5/Al2O3 catalyst in order to enhance the catalytic performance for the vapor phase oxidation of toluene to benzoic acid. It was found that the modification with MoO3 greatly promoted the little reaction leading to improve catalyst performance in terms of toluene conversion and benzoic acid selectivity. The effect of catalyst surface area, catalyst promoters, reaction temperature, O2/toluene, steam/toluene, space velocity, and catalyst composition to catalyst performance were examined in order to increase the benzoic acid selectivity and yield.

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Publication Date
Thu Oct 31 2013
Journal Name
Al-khwarizmi Engineering Journal
Simulation of a Wet Sulfuric Acid Process (WSA) for Utilization of Acid Gas Separated from Omani Natural Gas
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In this study, a proposed process for the utilization of hydrogen sulphide separated with other gases from omani natural gas for the production of sulphuric acid by wet sulphuric acid process (WSA) was studied. The processwas simulated at an acid gas feed flow of   5000 m3/hr using Aspen ONE- V7.1-HYSYS software. A sensitivity analysis was conducted to determine the optimum conditions for the operation of plant. This included primarily the threepacked bed reactors connected in series for the production of sulphur trioxidewhich represented the bottleneck of the process. The optimum feed temperature  and catalyst bed volume for each reactor were estimated and then used in the simulation of the whole process for tw

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Publication Date
Sun Jun 21 2026
Journal Name
Journal Of Petroleum Research And Studies
Possibility to Apply Gas Lift Method for Low Production Wells with High Water Cut in (A) Oil Field
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Gas lift is one of the oldest methods used to produce hydrocarbon fluids from wells experiencing declining production. It works by aerating the mixture inside production tubing and forcing it to the surface. One of the reasons for declining production in oil wells is an increase in water cut or a drop in reservoir pressure, which requires one of the artificial lift methods to restore production. (A) oil field suffers from an increase in water cut, which has affected well productivity. The wells under study have a water cut of up to 66%, resulting in very low production rates. In this research, Pipesim software was used to build a physical and fluid model, then design an optimal gas lift system that achieves the highest possible prod

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Publication Date
Wed Jun 03 2026
Journal Name
Applied Physics A
Hydrogen sulfide (H2S) gas sensor based on cobalt-manganese spinel oxide (MnCo2O4) prepared by chemical precipitation and green synthesis methods
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Hydrogen sulfide (H₂S) gas sensor based on cobalt–manganese spinel oxide MnCo₂O₄ thin films that were prepared by chemical precipitation and green synthesis methods. Structural, morphological, and compositional characterizations of MnCo₂O₄ thin films were performed using XRD, FE-SEM, EDS, and AFM. It was found through XRD patterns that MnCo₂O₄ was formed in a cubic spinel structure for both methods; however, the chemically precipitated thin films possessed better crystallinity and larger crystallite sizes, whereas the green-synthesized films exhibited slightly lower crystallinities and smaller sizes, as evidenced by the broader peaks observed. In addition, FE-SEM and AFM images revealed that the MnCo₂O₄ films prepared by

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Publication Date
Wed Oct 01 2025
Journal Name
Assiut Veterinary Medical Journal
MOLECULAR INVESTIGATION AND COMPARATIVE STUDIES OF THE BACTERICIDAL ACTION BETWEEN SILICA AND ZINC OXIDE NANOPARTICLES AGAINST KLEBSIELLA PNEUMONIAE
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Publication Date
Fri Nov 03 2023
Journal Name
Karbala International Journal Of Modern Science
Synthesis and characterization of zirconium oxide nanoparticles using Z. officinale and S. aromaticum plant extracts for antibacterial application
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Publication Date
Wed Apr 15 2026
Journal Name
Experimental And Theoretical Nanotechnology
Antibacterial and antioxidant activity of gamma star-like MnO2 nanostructure with and without coating with iron oxide nanoparticles
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Bacterial resistance caused by antibiotic misuse has garnered substantial attention, prompting numerous researchers to develop materials that can combat these resistant pathogens. The hydrothermal method is employed to produce γ-MnO2 nanostars and to coat them with Fe2O3 nanoparticles. The materials are characterized using XRD, FE-SEM, EDX, and UV-vis spectrophotometry, as well as antioxidant and antibacterial activities. The nano γ-MnO2 star shapes are coated with tiny spherical Fe2O3 nanoparticles with diameters of 35-47 nm. The peaks located at the crystal planes (120), (031), (131), (230), (300), (160), (421), and (003) are represented by the values of 2θ = 22.36º, 34.36º, 37.22º, 38.78º, 42.56º, 56.14º, 65.48º and 68.

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