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 AgInSe2 and Ag1-xCuxInSe2 as well as n-Ag1-xCuxInSe2 /p-Si heterojunction with different Cu ratios (0, 0.1, 0.2) has been successfully fabricated by thermal evaporation method as absorbent layer with thickness about 700 nm and ZnTe as window layer with thickness about 100 nm. We made a multi-layer of p-ZnTe/n-AgCuInSe2/p-Si structures, In the present work, the conversion efficiency (η) increased when added the Cu and when used p-ZnTe as a window layer (WL) the bandgap energy of the direct transition decreases from 1.75 eV (Cu=0.0) to 1.48 eV (Cu=0.2 nm) and the bandgap energy for ZnTe=2.35 eV. The measurements of the electrical properties for prepared films showed that the D.C electrical conductivity (σd.c) increase
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The com pton profiles for Ti02 have been measured using a SCi
Am-241 compton spectrometer .A pellet of the oxide was prepared from a polycrystalline powder having a thickness of 1.54 mm ,about J 00000 counts have been accumulated at the compton peak
.Theoreti cal compton profiles have been calculated for different ionic anangements using free atom compton profile for the core electrons.The theoretical and experimental results ahrce well for (Ti/4(0 .2 arrangement which support complete transfer of valence electrons from metal to oxygen ions, i.e., full ionic &nbs
... Show MoreSome researchers are interested in using the flexible and applicable properties of quadratic functions as activation functions for FNNs. We study the essential approximation rate of any Lebesgue-integrable monotone function by a neural network of quadratic activation functions. The simultaneous degree of essential approximation is also studied. Both estimates are proved to be within the second order of modulus of smoothness.
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The aim of this paper is to study the best approximation of unbounded functions in the
weighted spaces
,
1, 0 ,
p
p L α
α ≥>.
Key Words: Weighted space, unbounded functions, monotone approximation
En el contexto iraquí, el análisis de las dificultades léxicas de los estudiantes de ELE es fundamental para poder llevar a cabo prácticas que respondan dos necesidades concretas. Por un lado, ofrecer experiencias de aula que garanticen el desarrollo de competencias comunicativas que optimicen el uso adecuado de la lengua española (L2); por otro, atender a las exigencias que se hacen desde el PCIC y el MCER para tener unos parámetros claros de evaluación. Así las cosas, en este artículo se propone la caracterización de la competencia léxica como parte de las competencias lingüísticas desde la perspectiva del MCER, para señalar cuál es el alcance de su optimización para los estudiantes arabófonos en general y los ira
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Due 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 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 mathematical model is developed to discuss the impact of the Hall current and the Joule heating on the peristaltic flux of finitely extensible nonlinear elastic Peterlin (FENE-P) fluid in a tapered tube with mild stenosis. The fluid movement along the wall surface resulted from the sinusoidal wave flowing with constant speed. Conditions of velocity and thermal slip are applied. Lubrication approximation is adopted to modify the governing flow problem. To discover the solution to a system of equations, the regular perturbation approach is used. The effects of the different physical parameters are debated and graphically shown in a set of figures. It is discovered that as the Hall current parameter is increased and the Hartman n
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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).
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