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 present work aims to fabricate n-i-p forward perovskite solar cell (PSC) withئ structure (FTO/ compact TiO2/ compact TiO2/ MAPbI3 Perovskite/ hole transport layer/ Au). P3HT, CuI and Spiro-OMeTAD were used as hole transport layers. A nano film of 25 nm gold layer was deposited once between the electron transport layer and the perovskite layer, then between the hole transport layer and the perovskite layer. The performance of the forward-perovskite solar cell was studied. Also, the role of each electron transport layer and the hole transport layer in the perovskite solar cell was presented. The structural, morphological and electrical properties were studied with X-ray diffractometer, field emission s
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In this research a study of some electrical properties Of (Te) thin films with(S) impurities of(1.2%) were deposited at( Ө=700)by thermal evaporation technique .The thicknesses of deposited films were (1050 , 1225 , 1400 , 1575 nm) on a glass substrates of different dimensions . From X-ray diffraction spectrum, the films are polycrystalline .A study of (I-V) characteristic for thin films, the measurements of electrical conductivity (σ)and electrical resistance(R )vs. temperature( T) are done. Further a measurement of thermoelectric power, see beck coefficient and activation energies ( Ea, Es) were computed
Background: Curve of Spee (CS) is an anteroposterior anatomical curve established by the occlusal alignment of the teeth viewed in the sagittal plane. This occlusal curvature has clinical importance in orthodontics and other fields of dentistry. This study aimed to evaluate the relationship between the CS and dentofacial morphology of different skeletal patterns in both genders. Materials and Methods: Eighty six Iraqi Arab subjects (44females,42 males ) their age ranged from 17 -30 years, classified into: Skeletal I with normal occlusion(15 females and 15 males), skeletal II with CI II div 1 malocclusion (15 females and 15 males) and skeletal III with CI III malocclusion (14 females and 12 males). Forty one variables measured us
... Show MoreThe study of services in villages is one of the imperative matters that must be focused on, because it leads to increased attention, which reduces the differences between the countryside and the urban. The extent of its.
It is well known that community services need to be reached by a person, unlike the anchor services that reach people, here the population distribution plays an important and prominent role in signing these services, so the dispersed distribution pattern and the gathering pattern appeared in the distribution, thus an effect on the time and distance that the person walked to obtain The services are community-based. Therefore
... Show Moreيعد التقطيع الصوري من الاهداف الرئيسة والضرورية في المعالجات الصورية للصور الرقمية، فهو يسعى الى تجزئة الصور المدروسة الى مناطق متعددة اكثر نفعاً تلخص فيها المناطق ذات الافادة لصور الاقمار الصناعية، وهي صور متعددة الاطياف ومجهزة من الاقمار الصناعية باستخدام مبدأ الاستشعار عن بعد والذي اصبح من المفاهيم المهمة التي تُعتمد تطبيقاته في اغلب ضروريات الحياة اليومية، وخاصة بعد التطورات المتسارعة التي شهد
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Background: elastomeric impression materials are indicated when a high degree of accuracy is required, due to their excellent properties like details reproduction, dimensional stability and tear strength but with main two disadvantages those are their hydrophilicity as well as the absence of antibacterial activity. This study aimed to evaluate the effect of incorporation of 0.5% wt Ag-Zn zeolite into condensation silicone through the following tests; setting time, dimensional stability, reproduction of details, wettability, and hardness . Materials and methods: one hundred specimens were constructed of condensation silicone, divided into two groups for the first 50 specimens one0.5% by wt Ag -Zn zeolite was added, keeping the other fifty sp
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The experiment was conducted at the Agricultural Research Office in Baghdad during July 2020 to test the ability of nanomaterials (ZnO and TiO2) to inhibit ochratoxin A, which is produced by a number of microbiology (fungi) including: Aspergillus ochraceus, A. niger, ,A. steynii, A. carbonarius, Pencillume verrucosum and P. nordicum. The standard ochratoxin A, with known concentration, was treated with different concentrations of nanomaterials (20, 40, 60, and 80 ppm) and two different particle sizes of nanoparticles approximately (15 nm) and (70 nm) for each (ZnO) and TiO2; with 16 transactions. Through an examination of the HPLC, the results showed that all tra
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In this paper, magnesium oxide nanoparticles (MgO NPS) have been prepared and characterized and its concentration effect has been studied on polymers surface (MgO NPS). The results showed that the degradation of poly methyl methacrylate increased when using such metal oxide. The results also showed that the metal oxide increased the degradation of poly methyl methacrylate. X-ray diffraction, scanning electron microscopy, atomic force microscopy were used to study the morphological characteristics and size of nano MgO particles analysis. Films were prepared by mixing the different masses of MgO NPS (0.025, 0.05, 0.1, 0.2 and 0.4) % with a polymer solution ratio (W/V) 7 %. Photo-
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Objective: The study aim to evaluate of women's knowledge and personal preference about the place
of delivery in Baghdad City
Methodology:
descriptive study conducted in baghdad city on the mothers for the period from the 14th of December,
2015 to the 14th of April 2016. The sample of study included 500 mothers who were attending to
primary health care centers have been chosen sample of 26 primary health care center by a multi-stage
Simple random sampling Data was collected through a constructed questionnaire, validity Data was
analyzed by using of descriptive and inferential data analysis methods .
Results: The results indicated that approximately (29.4%) of the mothers in the age group (20-24) and
the average