Chlorinated volatile organic compounds (CVOCs) are toxic chemical entities emitted invariably from stationary thermal operations when a trace of chlorine is present. Replacing the high-temperature destruction operations of these compounds with catalytic oxidation has led to the formulation of various potent metal oxides catalysts; among them are ceria-based materials. Guided by recent experimental measurements, this study theoretically investigates the initial steps operating in the interactions of ceria surface CeO2(111) with three CVOC model compounds, namely chloroethene (CE), chloroethane (CA) and chlorobenzene (CB). We find that, the CeO2(111) surface mediates fission of the carbon–chlorine bonds in the CE, CA and CB molecules via modest reaction barriers. As a result of localization of excess electrons left behind after creation of oxygen vacancies, analogous fission over an oxygen vacant surface systematically necessitates lower energy barriers. Dehydrochlorination of CE and CA molecules preferentially proceeds via a dissociative addition route; however, subsequent desorption of vinyl and ethyl moieties requires less energy than surface assisted β C–H bond breakage. The profound stability of hydrocarbon species on the surface contributes to the observed deactivation of ceria at temperatures as low as 580 K under pyrolytic conditions. Adsorption of an oxygen molecule at an oxygen vacant site initiates decomposition of the adsorbed phenyl moiety. Likewise, adsorbed surface hydroxyl groups serve as the hydrogen source in the observed conversion of CB into benzene. A plausible mechanism for the formation of 1,4-dichlorobenzene incorporates abstraction of a para hydrogen in the CB molecule by an O− surface anion followed by chlorine transfer from the surface. Plotted conversion–temperature profiles via a simplified kinetic model against corresponding experimental profiles exhibit a reasonable agreement. The results from this study could be useful in the ongoing efforts to improve ceria's catalytic capacity for destroying CVOCs.
Ultrasonic Extraction method followed by gradient HPLC was carried out for the simultaneous determination of four insecticides are [imidacloprid (Imi), thiamethoxam (Thi), indoxacarb (Ind) and abamectin (Aba)] used to combat the major insect pests in Iraq, whitefly, Dubas Bug, worms fruits as well as to combat the spiders – dream respectively in eco-soil samples. The extraction recovery was in the range of 99.77 to 109.1 %. The dissipation kinetics and residual levels of these insecticides in soil sample was studied under field ecosystem. The half-life of the mix insecticides was determined. The half-life was in range of 0.38 to 4.06 days with the soil samples were brought from the Agricultural Land called Nahrawan located in th
... Show MoreThe current study was conductedas a pot experiment to determine the effect of soil texture on biological nitrogen fixation (BNF) of six most efficient local isolates, specified, of Bradyrhizobium. Cowpea (Vignaunguiculata L.), as a legume host crop, was used as a host crop and 15N dilution analysis was used for accurate determination of the amount of N biologically fixed under experimental parameters specified. Soils used are clay loam, sandy clay loam and sandy loam. Biological Nitrogen Fixation (BNF), in different soil textural classes, was as in the following order: medium texture soil > heavy texture soil > light textured soil. Statistical analysis showed that there is a significant variation in BNF % among six Iraqi isolates in the th
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In this research study the effect of irradiation by (CW) CO2 laser on some optical properties of (Cds) doping by Ni thin films of (1)µm thickness has been prepared by heat evaporation method. (X-Ray) diffraction technique showed the prepared films before and after irradiation are ploy crystalline hexagonal structure, optical properties were include recording of absorbance spectra for prepared films in the range of (400-1000) nm wave lengths, the absorption coefficient and the energy gap were calculated before and after irradiation, finally the irradiation affected (CdS) thin films by changing its color from the Transparent yellow to dark rough yellow and decrease the value absorption coefficient also increase the value of energy gap.
Phenol is one of the worst-damaging organic pollutants, and it produces a variety of very poisonous organic intermediates, thus it is important to find efficient ways to eliminate it. One of the promising techniques is sonoelectrochemical processing. However, the type of electrodes, removal efficiency, and process cost are the biggest challenges. The main goal of the present study is to investigate the removal of phenol by a sonoelectrochemical process with different anodes, such as graphite, stainless steel, and titanium. The best anode performance was optimized by using the Taguchi approach with an L16 orthogonal array. the degradation of phenol sonoelectrochemically was investigated with three process parameters: current de
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New complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan
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KE Sharquie, HR Al-Hamamy, AA Noaimi, AF Tahir, Journal of Cosmetics, Dermatological Sciences and Applications, 2012 - Cited by 2
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 em
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ABSTRACT : Diabetes mellitus stands for a set of metabolic diseases that if they are not managed, they can initiate threatening life problems. This study hypothesizes that insulin-like growth factor-1 level can be used as a biomarker for early diagnosing renal problems in patients with type 2 diabetic disease. This study included 30 recently identified type 2 diabetic patients with acute renal malfunction who had an entrance in National Diabetic Center,AL-Mustansiriyah University.They have beenin the Center from October 2018 up to end of April 2019. Their age range has been (40-62) years. Comprehensive clinical investigationhas beencompleted for each patient to discount other diabetic complications like cardiac, neurologic and eye complicat
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