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.
The multimetric Phytoplankton Index of Biological Integrity (P-IBI) was applied throughout Rostov on Don city (Russia) on 8 Locations in Don River from April – October 2019. The P-IBI is composed from seven metrics: Species Richness Index (SRI), Density of Phytoplankton and total biomass of phytoplankton and Relative Abundance (RA) for blue-green Algae, Green Algae, Bacillariophyceae and Euglenaphyceae Algae. The average P-IBI values fell within the range of (45.09-52.4). Therefore, water throughout the entire study area was characterized by the equally "poor" quality. Negative points of anthropogenic impact detected at the stations are: Above the city of Rostov-on-Don (1 km, higher duct Aksai) was 38.57 i
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Aluminum oxide (ALO) was grafted by acrylic acid monomer (AlO-AM) and then, it was polymerized to produce alumina grafted poly(acrylic acid) (AlO-AP). The prepared AlO-AM and AlO-AP were characterized by Fourier-transform infrared, differential scanning calorimetry , thermogravemetric analyzer and particle size distribution. Adsorption equilibrium isotherms, adsorption kinetics and thermodynamic studies of the batch adsorption process were used to examine the fundamental adsorption properties of phenol (P) and p-chlorophenol (PCP). The experimental equilibrium adsorption data were analyzed by three widely used two-parameters Langmuir, Freundlich and DubininRadushkevich isotherms. The maximum P and PCP adsorption capacities based on t
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Thin films Tin sulfide SnS pure and doped with different ratios of Cu (X=0, 0.01, 0.03 and 0.05) were prepared using thermal evaporation with a vacuum of 4*10-6mbar on two types of substrates n-type Si and glass with (500) nm thickness for solar cell application. X-ray diffraction and AFM analysis were carried out to explain the influence of Cu ratio dopant on structural and morphological properties respectively. SnS phase appeared forming orthorhombic structure with preferred orientation (111), increase the crystallinity degree and surface roughness with increase Cu ratio. UV/Visible measurement revealed the decrease in energy gap from 1.9eV for pure SnS to 1.5 for SnS: Cu (0.05) making these samples suitable f
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The purpose of this paper is to find the best multiplier approximation of unbounded functions in –space by using some discrete linear positive operators. Also we will estimate the degree of the best multiplier approximation in term of modulus of continuity and the averaged modulus.
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We present the concept of maps Γ- periodi2 on Γ -near-ring S. Our main goal is to research and explore the presence and mapping traits such as h Γ –hom anti-Γ –hom, Γ –α-derivations of Γ -periodi2 on Γ- near-rings.
Reaction of  p-fluoro benzoic acid with the thiosemicarbazide and salcialdehyde gave the new bidentate ligand .The prepared ligand Identified by FT-I.R and U.V-Visible spectcopic technique .Treatment of the prepared   ligand   with following metal ions  M=Tb(III),Eu(III),Nd(III) and La(III) ,in ethanol with a (1:1) M:L ratio and at pH=7 yielded series of neutral complexes as the general formula  [M LCl (H O ]. The prepared complexes were characterized using (FT-IR, UV-Vis) spectra , melting point, molar conductivity measurements . chloride ion content were also evolution by (mhor method) . The proposed structure of the complexes using program , chem office 3D(2004) .
The δ-mixing of γ-transitions in 70As populated in the 32 70 70 33 ( , ) Ge p n As γ
reaction is
calculated in the present work by using the a2-ratio methods. In one work we applied this method for two cases, the first one is for pure transition and the sacend one is for non pure transition, We take into account the experimental a2-coefficient for previous works and δ -values for one transition only.The results obtained are, in general, in a good agreement within associated errors, with those reported previously , the discrepancies that occur are due to inaccuracies existing in the experimental data of the previous works.
A simple setup of random number generator is proposed. The random number generation is based on the shot-noise fluctuations in a p-i-n photodiode. These fluctuations that are defined as shot noise are based on a stationary random process whose statistical properties reflect Poisson statistics associated with photon streams. It has its origin in the quantum nature of light and it is related to vacuum fluctuations. Two photodiodes were used and their shot noise fluctuations were subtracted. The difference was applied to a comparator to obtain the random sequence.
