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.
ABSTRACT
The controversy is currently revolving around industrial additives, including antioxidants, their negative effects on consumer health and the emergence of various and various diseases, which led scientists and researchers to intensify most studies on natural antioxidants and their synthesis from medicinal plants mentioned in ancient medicine and in divine books as potential antioxidants of increasing importance. Therefore, this study was designed to synthesize silver nitrate particles from plant leaf extracts (Figs, Olives, and Moringa) and study their effect on bacterial inhibition of each of the undesirable Coliform bacteria (E-Coli,
... Show MoreThe reaction of LAs-Cl8 : [ (2,2- (1-(3,4-bis(carboxylicdichloromethoxy)-5-oxo-2,5- dihydrofuran-2-yl)ethane – 1,2-diyl)bis(2,2-dichloroacetic acid)]with sodium azide in ethanol with drops of distilled water has been investigated . The new product L-AZ :(3Z ,5Z,8Z)-2- azido-8-[azido(3Z,5Z)-2-azido-2,6-bis(azidocarbonyl)-8,9-dihydro-2H-1,7-dioxa-3,4,5- triazonine-9-yl]methyl]-9-[(1-azido-1-hydroxy)methyl]-2H-1,7-dioxa-3,4,5-triazonine – 2,6 – dicarbonylazide was isolated and characterized by elemental analysis (C.H.N) , 1H-NMR , Mass spectrum and Fourier transform infrared spectrophotometer (FT-IR) . The reaction of the L-AZ withM+n: [ ( VO(II) , Cr(III) ,Mn(II) , Co(II) , Ni(II) , Cu(II) , Zn(II) , Cd(II) and Hg(II)] has been i
... Show MorePreparation and Identification of some new Pyrazolopyrin derivatives and their Polymerizations study
Silver sulfide and the thin films Ag2Se0.8Te0.2 and Ag2Se0.8S0.2 created by the thermal evaporation process on glass with a thickness of 350 nm were examined for their structural and optical properties. These films were made at a temperature of 300 K. According to the X-ray diffraction investigation, the films are polycrystalline and have an initial orthorhombic phase. Using X-ray diffraction research, the crystallization orientations of Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2 (23.304, 49.91) were discovered (XRD). As (Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2) absorption coefficient fell from (470-774) nm, the optical band gap increased (2.15 & 2 & 2.25eV). For instance, the characteristics of thin films made of Ag2Se0.8Te0.2 and Ag2Se0.8S0.2
... Show MoreIn this paper, I highlight the bishops mentioned in the Bible in its sections
(The Old and New Testaments) where these books still retain the remaining remnant of the Bible
Issuing the prophets who preceded the mission of the Prophet Muhammad (peace and blessings of Allaah be upon him) and they must pray
And peace, as those bishops were mentioned in the Book of Formation through the recitation of the psalms
To Habakkuk, Malakhi, and Hajji.
As well as in the New Testament, which we see clearly in the four Angels: Matthew, Luke,
Disco, John.
Then the male lamented what was said of those bishops by expressing the eternal heavenly book (the Qur'an)
Al - Karim) as he focuses on this subject from multiple angles and exp
This article reviews the construction of organic solar cell (OSC) and characterized their optical and electrical properties, where indium tin oxide (ITO) used as a transparent electrode, “Poly (3-hexylthiophene- 2,5-diyl) P3HT / Poly (9,9-dioctylfluorene-alt-benzothiadiazole) F8BT” as an active layer and “Poly(3,4-ethylenedioxythiophene)-poly (styrene sulfonate)” PEDOT: PSS which is referred to the hole transport layer. Spin coating technique was used to prepared polymers thin film layers under ambient atmosphere to make OSC. The prepared samples were characterized after annealing process at (80 ͦ C) for (30 min) under non-isolated circumference. The results show a value of filling factor (FF) of (2.888), (0.233) and (0.28
... Show MoreMultiplicative inverse in GF (2 m ) is a complex step in some important application such as Elliptic Curve Cryptography (ECC) and other applications. It operates by multiplying and squaring operation depending on the number of bits (m) in the field GF (2 m ). In this paper, a fast method is suggested to find inversion in GF (2 m ) using FPGA by reducing the number of multiplication operations in the Fermat's Theorem and transferring the squaring into a fast method to find exponentiation to (2 k ). In the proposed algorithm, the multiplicative inverse in GF(2 m ) is achieved by number of multiplications depending on log 2 (m) and each exponentiation is operates in a single clock cycle by generating a reduction matrix for high power of two ex
... Show MoreIn order to evaluate the performance of introduced varieties of maize and test them under different levels of plant density, and to determine which of the introduced varieties give a high yield and at what plant density, a field experiment was carried out at Station A in the Department of Field Crops- College of Agricultural Engineering Sciences - University of Baghdad- Jadiriyah, for the fall season 2021, the RCBD design was used with four replications, in a split plot arrangement, the three plant densities (50.000, 70.000, and 90.000 Plant s ha-1) were the main plates, while the varieties represented the secondary factor, which is six varieties of maize, class 2 = 5783 DKC, Class 3 = 6315 DKC, Class 4= 6590 DKC, whic
... Show MorePurpose: This study aimed to assess the thickness of alveolar bone of maxillary and mandibular incisors from orthodontics perspective. Materials and Method: A total of 73 Cone beam computed tomography for Iraqi patients (47 females and 26 males) were included in this study. The selected images were captured and imported to AutoCAD database software to perform the measurement. To measure alveolar bone thickness, a reference line was drawn through the long axis of each incisor, from the incisal edge to the root apex. Then, labial and lingual/palatal perpendicular lines were drawn to the reference line at 3, 6, and 9mm apically from the cemento-enamel junction (CEJ). Results: The buccal bone is generally thinner than the lingual/palata
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