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.
During 2019-2020, the experiment was conducted in the laboratory of the Department of Field Crop Sciences, Faculty of Agricultural Engineering Sciences - Baghdad University, to investigate the impact of soaking wheat seeds produced during the 2016 agricultural season with three plant extracts (licorice root extract 2%, 4% and 6%, Acadian and Humic(500, 1000, & 1500 mg L-1). Aside from the two control treatments (soaking in distilled water with dried seeds). The results show that the soaking treatment with licorice root extract outperformed the other therapies in conventional laboratory germination, root length, and seedling vigor index (95 percent and 3.42 cm 1207) compared to the two control treatments (soaking with distilled w
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New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydroxyl for t
... Show MoreNew series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr
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In this paper, a new high-performance lossy compression technique based on DCT is proposed. The image is partitioned into blocks of a size of NxN (where N is multiple of 2), each block is categorized whether it is high frequency (uncorrelated block) or low frequency (correlated block) according to its spatial details, this done by calculating the energy of block by taking the absolute sum of differential pulse code modulation (DPCM) differences between pixels to determine the level of correlation by using a specified threshold value. The image blocks will be scanned and converted into 1D vectors using horizontal scan order. Then, 1D-DCT is applied for each vector to produce transform coefficients. The transformed coefficients will be qua
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Background: Polyetheretherketone (PEEK) is a promising implant material due to its superior biomechanical strength. However, due to its hydrophobic nature and lack of cellular adhesion properties, it has poor integration with bone tissue. Methods: A fractional CO2 laser was used with various parameters for surface texturing of PEEK substrate to enhance its surface properties. An optical microscope and field-emission scanning electron microscope (FESEM) were used to examine the surface morphology of untextured and laser-textured samples. Energy dispersive X-ray spectroscopy (EDX) was performed to determine the effect of the laser on the microstructure of PEEK. Surface microroughness, atomic force microscopy (AFM), and wettability were invest
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In this paper we introduce a new class of degree of best algebraic approximation polynomial Α,, for unbounded functions in weighted space Lp,α(X), 1 ∞ .We shall prove direct and converse theorems for best algebraic approximation in terms modulus of smoothness in weighted space
Samples of tea leaves (Green tea, Gugarate tea and Black tea used commonly in Iraq) are dried, grinded, pressed and submitted for the elemental analysis by x-ray fluorescence technique (XRF). The concentrations of major, minor and trace elements are determined. The major elements were Na, Mg, Al, K, Si, Ca, Mn, Fe, S and P. Of these elements, Ca, concentration in Gugarate tea leaves is three times, it's level in the other types of tea. Titanium, Cl, Rb and Sr are found as minor elements, while other elements such as Cu, Zn, V, Cr, Co, ...etc are found as trace elements. Of these trace elements considerable concentration values are found for some toxic elements Hg, Cd, Pb and As. Green tea contains 1.1 ppm Hg and 4.4 ppm Pb. Gugarate tea
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