Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
A thin film of SnSe were deposited by thermal evaporation technique on 400 ±20 nm thick glass substrates of these films were annealed at different temperatures (100,150,200 ⁰C), The effect of annealing on the characteristics of the nano crystalline SnSe thin films was investigated using XRD, UV-VIS absorption spectroscopy, Atomic Force Microscope (AFM), and Hall effect measurements. The results of X-ray displayed that all the thin films have polycrystalline and orthorhombic structure in nature, while UV-VIS study showed that the SnSe has direct band gap of nano crystalline and it is changed from 60.12 to 94.70 nm with increasing annealing temperature. Hall effect measurements showed that all the films have a positive Hall coeffic
... Show MoreIn this study new derivatives of O-[2-{''2-Substituted Aryl (''1,''3,''4 thiadiazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime (6-11)have been synthesized from the starting material p-chloro – E- benzaldoxime 1.Compound 2 was synthesized by the reaction of p-chloro – E- benzaldoxime with ethyl acrylate in basic medium. Refluxing compound 2 with hydrazine hydrate in ethanol absolute afforded 3. Derivative 4 was prepared by the reaction of 3 with carbon disulphide, treated of compound 4 with hydrazine hydrate gave 5. The derivatives (6-11) were prepared by the reaction of 5 with different substitutesof aromatic acids. The structures of these compounds were characterized from their melting points, infrared spectroscopy
... Show MoreDue to the lack of statistical researches in studying with existing (p) of Exogenous Input variables, and there contributed in time series phenomenon as a cause, yielding (q) of Output variables as a result in time series field, to form conceptual idea similar to the Classical Linear Regression that studies the relationship between dependent variable with explanatory variables. So highlight the importance of providing such research to a full analysis of this kind of phenomena important in consumer price inflation in Iraq. Were taken several variables influence and with a direct connection to the phenomenon and analyzed after treating the problem of outliers existence in the observations by (EM) approach, and expand the sample size (n=36) to
... Show MoreFunctionalized Multi-Walled Carbon Nanotubes (MWCNTs-OH) network with thickness 4μm was made by the vacuum filtration from suspension (FFS) method. The morphology, structure and optical properties of the MWCNTs film were characterized by SEM and UV-Vis. spectra techniques. The SEM images reflected highly ordered network in the form of ropes or bundles with close-packing which looks like spaghetti. The absorbance spectrum revealed that the network has a good absorbance in the UV-Vis. region. The gas sensor system was used to test the MWCNT-OH network to detect NH3gas at room temperature. The resistance of the sensor was increased when exposed to the NH3gas. The sensitivities of the network w
... Show MoreThe purpose of this paper is to study a new types of compactness in the dual bitopological spaces. We shall introduce the concepts of L-pre- compactness and L-semi-P- compactness .
A new Species of the Cerambycinae belonging to the genus Hesperophanes was found new to the fauna of Iraq and Science. H. testaceus was studied in details and the male genitalia were illustrated. Type's paratypes and the locality of this newly described Species were mentioned.
The main objective of this thesis is to study new concepts (up to our knowledge) which are P-rational submodules, P-polyform and fully polyform modules. We studied a special type of rational submodule, called the P-rational submodule. A submodule N of an R-module M is called P-rational (Simply, N≤_prM), if N is pure and Hom_R (M/N,E(M))=0 where E(M) is the injective hull of M. Many properties of the P-rational submodules were investigated, and various characteristics were given and discussed that are analogous to the results which are known in the concept of the rational submodule. We used a P-rational submodule to define a P-polyform module which is contained properly in the polyform module. An R-module M is called P-polyform if every es
... Show MoreN-type Tin dioxide thin films with thickness (350 nm) prepared by thermal evaporation method. The thin film SnO2 was doped with Ag by the rate (0.01, 0.02 and 0.03). Atomic Force Microscopic (AFM) was adopted to determine the grain size and roughness of the film surface. The electrical properties were determined by mean of Hall Measurement system and mobility was calculated. SnO2: Ag/P–Si photodetectors demonstration the highest described visible responsivity of (0.287 A/W) with the Ag ratio of (0.03). I–V characteristics with different power density were measured. The best sensitive value of the spectral response, specific detectivity and quantum efficiency at wavelength (422 nm).
In this paper, author’s study sub diffusion bio heat transfer model and developed explicit finite difference scheme for time fractional sub diffusion bio heat transfer equation by using caputo fabrizio fractional derivative. Also discussed conditional stability and convergence of developed scheme. Furthermore numerical solution of time fractional sub diffusion bio heat transfer equation is obtained and it is represented graphically by Python.
The restriction concept is a basic feature in the field of measure theory and has many important properties. This article introduces the notion of restriction of a non-empty class of subset of the power set on a nonempty subset of a universal set. Characterization and examples of the proposed concept are given, and several properties of restriction are investigated. Furthermore, the relation between the P*–field and the restriction of the P*–field is studied, explaining that the restriction of the P*–field is a P*–field too. In addition, it has been shown that the restriction of the P*–field is not necessarily contained in the P*–field, and the converse is true. We provide a necessary condition for the P*–field to obtain th
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