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 gas sensing properties of Co3O4 and Co3O4:Y nano structures were investigated. The films were synthesized using the hydrothermal method on a seeded layer. The XRD, SEM analysis and gas sensing properties were investigated for Co3O4 and Co3O4:Y thin films. XRD analysis shows that all films are polycrystalline in nature, having a cubic structure, and the crystallite size is (11.7)nm for cobalt oxide and (9.3)nm for the Co3O4:10%Y. The SEM analysis of thin films obviously indicates that Co3O4 possesses a nanosphere-like structure and a flower-like structure for Co3O4:Y.
The sen
... Show More
(4)
The study aims to clarify the impact of growth in the industrial sector on economic growth in the Iraqi economics according to the methodology of Kaldor for (2017-2030) , taking into consideration the effect of the accumulation of capital in the calculation of growth rates in the economy through productivity estimate of Total Factor Productivity (TFP) to growth in the economy, which is why the study assumes a formula to comply with the laws of Kaldor growth models developed requirements. This study is the most important to find out the development of the laws of Kaldor among Arabic studies, especially the first and third, so that the relationship between the growth of industrial production and economic growth as represented
... Show More
(10)
(10)
تعد مراجعة النظير واحدة من الأســاليب الحديثة فــي مجال الرقابة والتدقيق ونشــأة كأداة لقياس مــدى فاعليــة الرقابــة علــى الجــودة هو لبنة أساسية في إدارة الجودة الشاملة ووسيلة لتحســين أدوات الرقابــة المعمول بها، وللتحقق من مدى الانسجام بين المعايير الدولية للأجهزة العليا للرقابة المالية والمحاسبة والاجراءات المعمول بها من قبل الاجهزة العليا للرقابة وعليه فأن مراجعة النظير أداة تستخدم ف
... Show MoreThe present work aimed to study the efficiency of nanofiltration (NF) and reverse osmosis (RO) process for treatment of heavy metals wastewater contains zinc. In this research, the salt of heavy metals were zinc chloride (ZnCl2) used as feed solution.Nanofiltration and reverse osmosis membranes are made from polyamide as spiral wound module. The parameters studied were: operating time (0 – 70 min), feed concentrations for zinc ions (10 – 300 mg/l), operating pressure (1 – 4 bar).The theoretical results showed, flux of water through membrane decline from 19 to 10.85 LMH with time. Flux decrease from 25.84 to 10.88 LMH with the increment of feed concentration. The raise of pressure, the flux increase for NF and RO membranes.The maximum
... Show More: Porous silicon (n-PS) films can be prepared by photoelectochemical etching (PECE) Silicon chips n - types with 15 (mA /cm2), in15 minutes etching time on the fabrication nano-sized pore arrangement. By using X-ray diffraction measurement and atomic power microscopy characteristics (AFM), PS was investigated. It was also evaluated the crystallites size from (XRD) for the PS nanoscale. The atomic force microscopy confirmed the nano-metric size chemical fictionalization through the electrochemical etching that was shown on the PS surface chemical composition. The atomic power microscopy checks showed the roughness of the silicon surface. It is also notified (TiO2) preparation nano-particles that were prepared by pulse laser eradication in e
... Show MoreDetermination and evaluation of principal minerals in Negella sativa by atomic absorption technical methods were showed, using wet ashing method. This work was done on Negella sativa because of wide using of this plant in many formulations ( in food or medicine ).two types of atomic absorptions were used : first, flame atomic absorption spectroscopy, for minerals of high concentrations such as, Na, Mg, K, Fe, Ca, Li, Ni, Zn, Mn, Cu. Second, flameless atomic absorption spectroscopy, for minerals of low concentrations such as, Al, Si, V, B, Pb, Co, Cd, Cr ,Si, Hg, Sn .The results showed the existence of many minerals in Negella sativa useful to human sanity with acceptable dietary allowance. On other side, the presence of harmful m
... Show More
Background: The ideal force-delivery system must: provide optimal tooth moving forces that elicit the desired effects, be comfortable and hygienic for the patient, require minimal operator manipulation and patient cooperation and provide rapid tooth movement with minimal mobility during orthodontic therapy, the elastomeric chains have the greatest potential to fulfill these requirements. Materials and Methods: This in vitro study was designed to determine the effect of three different mechanisms for canine retraction : (6-3 , 6-5-3 and chain loop ) on the load relaxation behavior of three types of elastomeric chains : (maximum clear , maximum silver and extreme silver) from the same company (Ortho Technology company) with two different bran
... Show MoreThis paper describes the transport of Alkaloids through Rotating Discs Contactor (RDC) using n-decane as a liquid membrane. The transport of Pelletierine Alkaloid from a source phase through bulk liquid membrane to the receiving phase has been investigated. The general behaviour of Pertraction process indicates that% Extraction of pelletierine Alkaloid increased with increase in the number of stages and the agitation speed but high agitation speed was not favoured due to the increased risk of droplet formation during the operation. The pH of source and receiving phases were also investigated. The effect of organic solvent membrane on the extraction of Pelletierine was evaluated using ndecane, n-hexane and methyl cyclohexane. The results sho
... Show MoreIn this work, porous silicon gas sensor hs been fabricated on n-type crystalline silicon (c-Si) wafers of (100) orientation denoted by n-PS using electrochemical etching (ECE) process at etching time 10 min and etching current density 40 mA/cm2. Deposition of the catalyst (Cu) is done by immersing porous silicon (PS) layer in solution consists of 3ml from (Cu) chloride with 4ml (HF) and 12ml (ethanol) and 1 ml (H2O2). The structural, morphological and gas sensing behavior of porous silicon has been studied. The formation of nanostructured silicon is confirmed by using X-ray diffraction (XRD) measurement as well as it shows the formation of an oxide silicon layer due to chemical reaction. Atomic force microscope for PS illustrates that the p
... Show More