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.
Expectation in poetry is the ability of the poet to exceed the existence of the universe . It is the revealing of the hidden and the familiar. This feature of expecting is not related to the modern poetry only . It is a well - known feature that has long been assigned to old poetry like Al-Mutannabi an Al-Mu`arri who had their own unique ways of expecting and going beyond the current time and touching the future and making it a reality. Based on their awareness ,mature thinking and talent , they had the ability of reading what is to come ,even if they were mere suppositions and tentative readings. As for the modern poetry , we have poets like Amal Dunqil , Adonis ,and Al-Sayyab whose poems became expectati
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Synthetic polymers such as polyurethane are used widely in the field of biomedical applications such as implants or part of implant systems.
This paper focuses on the preparation of base polymer matrix composite materials by (Hand Lay-Up) method, and studying the effect of selected grain size (32, 53, 63, 75, and 90) µm of (Reenia) particles on some properties of the prepared composite.
Mechanical tests were used to evaluate the prepared system (Tensile, Compression, Impact, and Hardness) tests, and a physical test of (Water absorption %), and all tests were accomplished at room temperature.
Where results showed tensile test (maximum tensile strength and modulus of elasticity) high at small grain size while
... Show MoreHartree-Fock (HF) method relies in the calculations of nonlinear optical properties (NLO) for benzoic acid molecule. Also, another theoretical study is conducted by using the TD-DFT Density Functional Theory through B3LYP/High Base Set 6-311++G (2d,2p) on Gaussian program09. Moreover, an experimental study has been done to obtain the electrons spectrum for benzoic acid with and without ethanol. While the experimental study is done by using UV/VIS. spectrophotometer. Energy gap values of electronic transition between HOMO and LUMO is obtained from theoretical and experimental results. Consequently, the theoretical result for determining the energy gap calculated from EHOMO-LUMO wasvery close to the results of UV / VIS. spectrum. A theoretica
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This research explores the obstacles teachers encounter in executing the smart schools initiative within the framework of Iraq, where educational facilities and digital preparedness are still at an early stage. Although worldwide trends reveal the growing use of smart technologies in education, Iraq has been hindered by systemic barriers, such as archaic curricula, restricted access to technologies, and an unqualified teaching staff. Data were collected using a validated questionnaire on 122 public school teachers working in Baghdad with a descriptive-analytical methodology. The study divided challenges into five areas: infrastructure, teacher preparedness, administrative support, curricular adaptation and cultural resistanc
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This paper is a review of the genus Sitta in Iraq, Five species of this genus are recognized
Sitta kurdistanica, S. neumayr, S. europaea, S.dresseri and S. tephronota. Geographical
distribution and systematic nots were given for separation and identification, also some notes
on nest building and nest sites of S. tephronota supporting by figures are presented.
To evaluate the Interaction of Mn(II), Fe(II), Co(II), Ni(II),Cu(II), Zn(II) And Cd(II) Mixed- Ligand Complexes of cephalexin mono hydrate (antibiotics) And Furan-2-Carboxylic Acid To The Different DNA Sources. All the metal complexes were observed to cleave the DNA. A difference in the bands of complexes .The cleavage efficiency of the complexes compared with that of the control is due to their efficient DNA-binding ability and the other factors like solubility and bond length between the metal and ligand may also increase the DNA-binding ability. The ligands (Cephalexin mono hydrate (antibiotics) and Furan-2- Carboxylic acid and there newly synthesized metal complexes shows good antimicrobial activities and Binding DNA , thus, can be used
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