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.
The Cretaceous Balambo Formation from three sections in Kurdistan Region of Northern Iraq was studied. The selected sections are located in the Zagros Fold -Thrust Belt. Eleven rock samples were analyzed by means of the organic geochemical method, Bitumen extraction method, and gas chromatography/mass spectrometry to determine the bitumen and hydrocarbon content, kerogen types, origin of organic matter, thermal maturity level, and depositional environment. The analyzed samples are considered to have an excellent potential in Baranan-1.G1 and Sazan sections, with poor to fair potential in Baraw section. The Baranan-1.G1 source rocks are of type II kerogen (oil prone), whereas Sazan and Baraw samples are of type II/III (oil/ gas prone). De
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Cerium oxide CeO2, or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the effect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,
... Show MoreAbstract.The goal of this article is to find the CEO of Iraqi companies that use strategic planning and determine if they are capable of diagnosing the traits of strategic planning systems that improve these companies' capacity to successfully address crisis-related needs. The capacity of the company to successfully react to crisis needs and demands is enhanced by the use of strategic planning, according to a review of data from 64 enterprises utilizing statistical analysis. Furthermore, top and division or unit managers must be involved and committed for strategic planning to be successful. It also has to be planned with an external orientation and get more than just lip service from top and unit or division level managers. In other words,
... Show MoreCerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,
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This study included the extraction of volatile oils from the leaves of some local Eucalyptus trees (i.e.(1)E.camldulensis ,(2) E.camldulensis , E.microtheca , E.globules , E.sideroxylem , E.krusianin. by the water distillation method. As well as exploring some of their physical properties. The results of this study reveald that the local eucalyptus trees gave a good rate of volatile oil equals to some global kinds and to the rate in India pharmacopeia. Also the results revealed that there had been concurrence between the percentages of volatile oils and refractive index and specific gravity of the plants on which the study was made to study and those included i
... Show MoreIn this paper, the Decomposition method was used to find approximation solutions for a system of linear Fredholm integral equations of the second kind. In this method the solution of a functional equations is considered as the sum of an infinite series usually converging to the solution, and Adomian decomposition method for solving linear and nonlinear integral equations. Finally, numerical examples are prepared to illustrate these considerations.
A new route of knoevenagel condensation for trans-3-(2-furyl)acroline with Rhodanine, Barbituric acid ,Thiazolidine-2,4-dione and 2-Thiohydantoin,in the presence of cetyltrimethylammoniumbromide(CTMAB) at room temperature in water .