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.
This contribution investigates the effect of the addition of the Hubbard U parameter on the electronic structural and mechanical properties of cubic (C-type) lanthanide sesquioxides (Ln2O3). Calculated Bader's charges confirm the ionic character of Lnsingle bondO bonds in the C-type Ln2O3. Estimated structural parameters (i.e., lattice constants) coincide with analogous experimental values. The calculated band gaps energies at the Ueff of 5 eV for these compounds exhibit a non-metallic character and Ueff of 6.5 eV reproduces the analogous experimental band gap of cerium sesquioxide Ce2O3. We have thoroughly investigated the effect of the O/Ce ratios and the effect of hafnium (Hf) and zirconium (Zr) dopants on the reduction energies of C
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Drilling well design optimization reduces total Authorization for Expenditures (AFE) by decreasing well constructing time and expense. Well design is not a constant pattern during the life cycle of the field. It should be optimized by continuous improvements for all aspects of redesigning the well depending on the actual field conditions and problems. The core objective of this study is to deliver a general review of the well design optimization processes and the available studies and applications to employ the well design optimization to solve problems encountered with well design so that cost effectiveness and perfect drilling well performance are achievable. Well design optimization processes include unconventional design(slimhole) co
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This study aims to numerically simulate the flow of the salt wedge by using computational fluid dynamics, CFD. The accuracy of the numerical simulation model was assessed against published laboratory data. Twelve CFD model runs were conducted under the same laboratory conditions. The results showed that the propagation of the salt wedge is inversely proportional to the applied freshwater discharge and the bed slope of the flume. The maximum propagation is obtained at the lowest discharge value and the minimum slope of the flume. The comparison between the published laboratory results and numerical simulation shows a good agreement. The range of the relative error varies between 0 and 16% with an average of 2% and a roo
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Sustainable pavements are pavements that meet the requirements of present generation without influencing the capability of the future generation to meet their needs. One of the problems of the warm mix asphalt is that it has low resistance to moisture damage; therefore, the aim of this research paper is to study the possibility of producing more durable warm mixes against the moisture damage with the use of recycled concrete aggregate (RCA) which has not been studied before. Six replacement rates (0, 20, 40, 60, 80, and 100%) for the coarse version aggregate (VA) with RCA were studied. The Marshall mix design method was used to determine the optimum asphalt cement content for each replacement rate. Thereafter, specimens with the opt
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F index is a connected graph, sum of the cubes of the vertex degrees. The forgotten topological index has been designed to be employed in the examination of drug molecular structures, which is extremely useful for pharmaceutical and medical experts in understanding the biological activities. Among all the topological indices, the forgotten index is based on degree connectivity on bonds. This paper characterized the forgotten index of union of graphs, join graphs, limits on trees and its complements, and accuracy is measured. Co-index values are analyzed for the various molecular structure of chemical compounds
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Sustainable pavements are pavements that meet the requirements of present generation without influencing the capability of the future generation to meet their needs. One of the problems of the warm mix asphalt is that it has low resistance to moisture damage; therefore, the aim of this research paper is to study the possibility of producing more durable warm mixes against the moisture damage with the use of recycled concrete aggregate (RCA) which has not been studied before. Six replacement rates (0, 20, 40, 60, 80, and 100%) for the coarse version aggregate (VA) with RCA were studied. The Marshall mix design method was used to determine the optimum asphalt cement content for each replacement rate. Thereafter, specimens with the opt
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