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Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.

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Publication Date
Tue Dec 01 2009
Journal Name
Iraqi Journal Of Physics
Crystal Growth of High – Purity Bi2Se3 and Study of Crystal Structure
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The Bi2Se3 compound was synthesis by fusing initial compounds consisting of
extra pure elements in stoichiometric ratio from elements compound, charged inside
quartz ampoule. The crystal growth of Bi2Se3 carried out using Brighaman technique
process from melting f (Bi+Se ) at temperature of 810 ºC for about 48 hrs. Single crystal
of Bi2Se3 has been grown in direction (211) after slow cooling on account of heat
gradient to zone furnaces at cooling rate (1-3) C/hr. The structure study of the compound
was determined by x-ray diffraction technique, which it has bismuthinite structure and
orthorhombic unit cell with lattice parameters of a=10.2678 Å, b=11.2392 Å and
c=5.1737 Å

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Publication Date
Wed Jun 27 2018
Journal Name
Journal Of The College Of Education For Women
Kinds of unknowns and government linkages -empirical study of the application
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It is no secret that the prophets speech is of great importance, as the second source of Islamic legislation after the Holy Quran, and as such we must reserve and verify the authenticity of the novel and the narrators seizure, and all the conditions laid down by the scholars.

The subject of our research here concerns part of this verification, which is the unknown, the subject of the unknown hadith is considered a matter of great interest by the modernists because it relates to the validity of the novel and the narrators, and the methods of the modernists varied in terms of the reasons for this weakness, the fool never entertained them by the reckless narrative.

I chose the subject of my research the types of Mahjail and

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Publication Date
Sat Feb 01 2020
Journal Name
Energy Reports
Study of photoemission and electronic properties of dye-sensitized solar cells
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We have investigated the photoemission and electronic properties at the PTCDI molecules interface on TiO2 and ZnO semiconductor by means of charge transition. A simple donor acceptor scenario used to calculate the rate for electron transfer of delocalized electronics in a non-degenerately TiO2 and ZnO electrodes to redox localized acceptors in an electrolytic. The dependent of electronic transition rate on the potential at contact of PTCDI with TiO2 and ZnO semiconductors, it has been discussion using TiO2 and ZnO electrodes in aqueous solutions. The charge transfer rate is determining by the overlapping electronic coupling to the TiO2 and ZnO electrodes, the transition energy, potential and polarity media within the theoretical scenario of

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Publication Date
Sun Dec 30 2018
Journal Name
Baghdad Science Journal
Synthesis and study of biological activity of some new Imidazole derivatives
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In this work ester derivatives were synthesized by the reaction of imidazole derivatives (C1) with ethylchloroacetate in ethanol and NaOH to give the corresponding (C2) .While compound (C3) acetohydrazide was synthesized by the reaction of ester derivatives (C2) with hydrazine hydrat in ethanol. Compound (C3) from the reaction with different aromatic aldehydes in absolute ethanol gave the Schiff′s bases (C4,C5). The product compounds were characterized by FT-IR, U.V and 1HNMR spectra and the biological activities were studied as antibacterial.

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Publication Date
Sat Jan 30 2016
Journal Name
Ibn Al-haitham J. For Pure & Appl. Sci.
Study of Some Structural and Optical Properties of AgAlSe2 Thin Films
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The structural properties of ternary chalcopyrite AgAlSe2 compound alloys and thin films that prepared by the thermal evaporation method at room temperature on glass substrate with a deposition rate (5±0.1) nm s-1 for different values of thickness (250,500 and 750±20) nm, have been studied, using X-ray diffraction technology. As well as, the optical properties of the prepared films have been investigated. The structural investigated shows that the alloy has polycrystalline structure of tetragonal type with preferential orientation (112), while the films have amorphous structure. Optical measurement shows that AgAlSe2 films have high absorption in the range of wavelength (350-700 nm). The optical energy gap for allowed direct transition we

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Publication Date
Mon Dec 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Banking Governance According to the principles of the Basel Committee and its impact on the achievement of the strategic objectives of banks Study in a sample of private commercial banks Iraqi
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     This study aims to impact statement played by banking governance according to the decisions of the Basel Committee in achieving the strategic objectives of the banks, But order to achieve the this goal has been the adoption of two hypotheses in addition to the two main hypotheses as sub answered preliminary The study seeks to verify their health and two (no correlation relationship and impact between Banking  governance and achieve strategic objectives), has been tested hypotheses. Study has reached

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Publication Date
Sun Jan 01 2023
Journal Name
International Journal Of Research In Social Sciences &amp; Humanities
HRM Management Approaches, With a Focus on Employee Centric Approach: A Case Study In The Rafidain Bank In Iraq
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This research attempts to shed light on a topic that is considered one of the most important topics of HRMs management, which is the Employee centric approach by examining its philosophy and understanding . To achieve the goal, the research relied on the philosophical analytical method, which is one of the approaches used in theoretical studies. The research reached a set of conclusions, the most important of which are the theoretical studies that addressed this entry in the English language and the lack of it in the Arabic language, according to the researcher's knowledge. The research reached a set of recommendations, the most important of which was that this approach needs more research, analysis and study at the practical and th

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Publication Date
Tue Oct 01 2019
Journal Name
International Journal Of Drug Delivery Technology
Simple and Rapid Method For Estimate of Propranolol With Bi (III) Via Long-Distance Chasing Photometer (NAG-ADF-300-2) Utilization Continuous Flow Injection Analysis
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A simple, sensitive and rapid method was used for the estimate of: Propranolol with Bi (III) to prove the efficiency, reliability and repeatability of the long distance chasing photometer (NAG-ADF-300-2) using continuous flow injection analysis. The method is based on a reaction between propranolol and Bi (III) in an aqueous medium to obtain a yellow precipitate. Optimum parameters were studied to increase the sensitivity for the developed method. A linear range for calibration graph was 0.1-25 mmol/L for cell A and 1-40 mmol/L for cell B, and LOD 51.8698 ng/200 µL and 363.0886 ng /200 µL , respectively to cell A and cell B with correlation coefficient (r) 0.9975 for cell A, 0.9966 for cell B, RSD% was lower than 1%, (n = 8) for the

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Publication Date
Fri Dec 14 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Effectiveness of Health Education Program for Type 2 Diabetes Mellitus Patient's Self-efficacy toward Managing Feet at Endocrinology and Diabetes Center in Al-Rusafa Sector
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Objective(s): to assess the effectiveness of educational program on improving diabetic foot self-efficacy concerning managing their feet. Methodology: A descriptive analytic (quasi – experimental) design study was carried out at Diabetic and Endocrinology Center in Baghdad- Rusafa Sector from 2nd of May 2017, to27th June 2018. Non-probability sample of (80) male and female diabetic patients were selected. The study instruments consisted of two major parts: first

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
With Solvent Extraction Method, and via new Organic Reagent 2-(Benzo thiazolyl azo)-4,5- Diphenyl Imidazole for Spectrophotometric Determination of Copper (II) in different Samples
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The new organic reagent 2-[Benzo thiazolyl azo]-4,5-diphenyl imidazole was prepared and used as complexing agent for separation and spectrophotometric determination of Cu2+ ion in some samples include plants, soil, water and human blood serum. Initially determined all factors effect on extraction method and the results show optimum pH was (pHex=9), optimum concentration was 40?g/5mLCu2+ and optimum shaking time was (15min.), as well stoichiometry study appears the complex structure was 1:1 Cu2+: BTADPI. Interferences effect of cations were studied. Synergism effect shows MIBK gave increasing in distribution ratio (D). Organic solvent effect appears there is no any linear relation between dielectric constant for organic solvent used and dis

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